(E)-3-(3-Fluorophenyl)-2-(6-methoxy-3-pyridyl)-2-propenenitrile | 518354-94-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (E)-3-(3-Fluorophenyl)-2-(6-methoxy-3-pyridyl)-2-propenenitrile
• 英文别名: (E)-3-(3-fluorophenyl)-2-(6-methoxypyridin-3-yl)prop-2-enenitrile
• CAS: 518354-94-4
• 化学式: C₁₅H₁₁FN₂O
• 分子量: 254.264
• InChiKey: DWUCQENWVUKDGW-QPEQYQDCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  45.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  (6-甲氧基-3-吡啶基)乙腈 、 3-氟苯甲醛 以 乙二醇二甲醚 为溶剂， 反应 4.0h， 生成 (E)-3-(3-Fluorophenyl)-2-(6-methoxy-3-pyridyl)-2-propenenitrile
  参考文献：
  名称：

  PYRIMIDINE COMPOUND AND MEDICINAL COMPOSITION THEREOF

  摘要：

  公开号：

  EP1439175B1

文献信息

• Pyrimidine compound and medicinal composition thereof
  申请人：Harada Hitoshi

  公开号：US20050004149A1

  公开（公告）日：2005-01-06

  The present invention provides a novel pyrimidine compound having an excellent adenosine receptor (A 1 , A 2A , A 2B receptor) antagonistic action. More specifically, it provides a compound represented by the following formula, a salt thereof or a solvate of them. In the formula, R 1 and R 2 are the same as or different from each other and each represents a hydrogen atom, an alkyl group having one to six carbon atoms which may be substituted, an alkenyl group having two to six carbon atoms which may be substituted, an alkynyl group having two to six carbon atoms which may be substituted, a cycloalkyl group having three to eight carbon atoms which may be substituted, a cycloalkenyl group having three to eight carbon atoms which may be substituted, a 5 to 14-membered non-aromatic heterocyclic group which may be substituted, an aromatic hydrocarbon cyclic group having six to fourteen carbon atoms which may be substituted, a 5 to 14-membered aromatic heterocyclic group which may be substituted, an acyl group having one to six carbon atoms which may be substituted or an alkylsulfonyl group having one to six carbon atoms which may be substituted; R 3 represents a hydrogen atom, a halogen atom, a cyano group, an alkyl group having one to six carbon atoms which may be substituted, an alkenyl group having two to six carbon atoms which may be substituted, an alkynyl group having two to six carbon atoms which may be substituted, an aromatic hydrocarbon cyclic group having six to fourteen carbon atoms which may be substituted, a 5 to 14-membered aromatic heterocyclic group which may be substituted, a nitrogen atom which may be substituted, an oxygen atom which may be substituted or a sulfur atom which may be substituted; R 4 represents an aromatic hydrocarbon cyclic group having six to fourteen carbon atoms which may be substituted, a 5 to 14-membered aromatic heterocyclic group which may be substituted or a 5 to 14-membered non-aromatic heterocyclic group having at least one or more unsaturated bonds which may be substituted; and R 5 represents an aromatic hydrocarbon cyclic group having six to fourteen carbon atoms which may be substituted or a 5 to 14-membered aromatic heterocyclic group which may be substituted.

  本发明提供了一种新型嘧啶化合物，具有优异的腺苷受体（A1、A2A、A2B受体）拮抗作用。更具体地，提供了下式所示的化合物、其盐或其溶剂化物。其中，R1和R2相同或不同，分别代表氢原子、可被取代的具有1至6个碳原子的烷基、可被取代的具有2至6个碳原子的烯基、可被取代的具有2至6个碳原子的炔基、可被取代的具有3至8个碳原子的环烷基、可被取代的具有3至8个碳原子的环烯基、可被取代的5至14个成员的非芳香杂环基、可被取代的具有6至14个碳原子的芳香烃环基、可被取代的5至14个成员的芳香杂环基、可被取代的具有1至6个碳原子的酰基或可被取代的具有1至6个碳原子的烷基磺酰基；R3代表氢原子、卤素原子、氰基、可被取代的具有1至6个碳原子的烷基、可被取代的具有2至6个碳原子的烯基、可被取代的具有2至6个碳原子的炔基、可被取代的具有6至14个碳原子的芳香烃环基、可被取代的5至14个成员的芳香杂环基、可被取代的氮原子、可被取代的氧原子或可被取代的硫原子；R4代表可被取代的具有6至14个碳原子的芳香烃环基、可被取代的5至14个成员的芳香杂环基或可被取代的具有至少一个或多个不饱和键的5至14个成员的非芳香杂环基；而R5代表可被取代的具有6至14个碳原子的芳香烃环基或可被取代的5至14个成员的芳香杂环基。
• PYRIMIDINE COMPOUNDS AND MEDICINAL COMPOSITION THEREOF
  申请人：Harada Hitoshi

  公开号：US20090030023A1

  公开（公告）日：2009-01-29

  A compound represented by the following formula (I), a salt, or a solvate thereof: wherein, R 1 and R 2 are the same as or different from each other and each represents a hydrogen atom, an alkyl group, an alkenyl group, an alkynyl group, a cycloalkyl group, a cycloalkenyl group, a non-aromatic heterocyclic group, an aromatic hydrocarbon cyclic group, an aromatic heterocyclic group, an acyl group or an alkylsulfonyl group all of which may be substituted and wherein one, or both, of R 1 or R 2 is an aromatic, or non-aromatic, heterocyclic group which may be substituted; R 3 represents a hydrogen atom, a halogen atom, a cyano group, an alkyl group, an alkenyl group, an alkynyl group, an aromatic hydrocarbon cyclic group, an aromatic heterocyclic group, a nitrogen atom, an oxygen atom or a sulfur atom all of which may be substituted if possible; and R 4 is a pyridyl group which may be substituted.

  以下是化合物（I）的化学式，盐或其溶剂化物： 其中，R1和R2相同或不同，每个代表氢原子，烷基，烯基，炔基，环烷基，环烯基，非芳香杂环基，芳香烃环基，芳香杂环基，酰基或烷基磺酰基，所有这些基团都可以被取代，其中R1或R2中的一个或两个是可能被取代的芳香或非芳香杂环基；R3代表氢原子，卤素原子，氰基，烷基，烯基，炔基，芳香烃环基，芳香杂环基，氮原子，氧原子或硫原子，所有这些基团都可以被取代；R4是可能被取代的吡啶基团。
• Pyrimidone compounds and pharmaceutical compositions containing the same
  申请人：Eisai Co., Ltd.

  公开号：US07160892B2

  公开（公告）日：2007-01-09

  The invention provides novel pyrimidone compounds exhibiting excellent antagonism against adenosine receptors (A1, A2A, and A2B receptors), particularly, compounds represented by the general formula (1), salts thereof, or solvates of both: (1) wherein R1 and R2 are each independently hydrogen, C1-6 alkyl, C2-6 alkenyl, C2-6 alkynyl, C3-8 cycloalkyl, C3-8 cycloalkenyl, a 5- to 14-membered nonaromatic heterocyclic group, a C6-14 aromatic hydrocarbon group, a 5- to 14-membered aromatic heterocyclic group, C1-6 acyl, or C1-6 alkylsulfonyl; R3 is hydrogen, C1-6 alkyl, C2-6 alkenyl, or C2-6 alkynyl; R4 is a C6-14 aromatic hydrocarbon group; a 5- to 14-membered aromatic heterocyclic group, or a 5- to 14-membered nonaromatic heterocyclic group having at least one unsaturated bond; and R5 is a C6-14 aromatic hydrocarbon group or a 5- to 14-membered aromatic heterocyclic group (with the proviso that every group except hydrogen may be substituted).

  本发明提供了新型嘧啶酮化合物，展现出对腺苷受体（A1、A2A和A2B受体）的优异拮抗作用，特别是由通式（1）表示的化合物、其盐或两者的溶剂化物：（1）其中R1和R2各自独立地表示氢、C1-6烷基、C2-6烯基、C2-6炔基、C3-8环烷基、C3-8环烯基、5-至14-成员非芳香杂环基、C6-14芳香烃基、5-至14-成员芳香杂环基、C1-6酰基或C1-6烷基磺酰基；R3表示氢、C1-6烷基、C2-6烯基或C2-6炔基；R4表示C6-14芳香烃基、5-至14-成员芳香杂环基或至少具有一个不饱和键的5-至14-成员非芳香杂环基；R5表示C6-14芳香烃基或5-至14-成员芳香杂环基（但除氢外，每个基团均可被取代）。
• Pyrimidine compounds and medicinal composition thereof
  申请人：Eisai R&D Management Co., Ltd.

  公开号：EP2246344A1

  公开（公告）日：2010-11-03

  The present invention provides a novel pyrimidine compound having an excellent adenosine receptor (A1, A2A, A2B receptor) antagonistic action. More specifically, it provides a compound represented by the following formula, a salt thereof or a solvate of them. In the formula, R1 and R2 are the same as or different from each other and each represents a hydrogen atom, an alkyl group having one to sixcarbon atoms which maybe substituted, an alkenyl group having two to six carbon atoms which may be substituted, an alkynyl group having two to six carbon atoms which may be substituted, a cycloalkyl group having three to eight carbon atoms which may be substituted, a cycloalkenyl group having three to eight carbon atoms which may be substituted, a 5 to 14-membered non-aromatic heterocyclic group which may be substituted, an aromatic hydrocarbon cyclic group having six to fourteen carbon atoms which may be substituted, a 5 to 14-membered aromatic heterocyclic group which may be substituted, an acyl group having one to six carbon atoms which may be substituted or an alkylsulfonyl group having one to six carbon atoms which may be substituted; R3 represents a hydrogen atom, a halogen atom, a cyano group, an alkyl group having one to six carbon atoms which may be substituted, an alkenyl group having two to six carbon atoms which may be substituted, an alkynyl group having two to six carbon atoms which may be substituted, an aromatic hydrocarbon cyclic group having six to fourteen carbon atoms which may be substituted, a 5 to 14-membered aromatic heterocyclic group which may be substituted, a nitrogen atom which may be substituted, an oxygen atom which may be substituted or a sulfur atom which may be substituted; R4 represents a 4-pyridyl group which may have one or two substituents; and R5 represents an aromatic hydrocarbon cyclic group having six to fourteen carbon atoms which may be substituted or a 5 to 14-membered aromatic heterocyclic group which may be substituted.

  本发明提供了一种新型嘧啶化合物，它具有优异的腺苷受体（A1、A2A、A2B 受体）拮抗作用。更具体地说，本发明提供了由下式代表的化合物、其盐或它们的溶液。 式中，R1 和 R2 彼此相同或不同，各自代表氢原子、具有一至六个碳原子且可能被取代的烷基、具有二至六个碳原子且可能被取代的烯基、具有二至六个碳原子且可能被取代的炔基、具有三至八个碳原子且可能被取代的环烷基、具有三至八个碳原子并可被取代的环烯基、具有五至十四个碳原子并可被取代的非芳香杂环基、具有六至十四个碳原子并可被取代的芳香烃环基、具有五至十四个碳原子并可被取代的芳香杂环基、具有一至六个碳原子并可被取代的酰基或具有一至六个碳原子并可被取代的烷基磺酰基；R3 代表氢原子、卤素原子、氰基、具有 1 至 6 个碳原子且可被取代的烷基、具有 2 至 6 个碳原子且可被取代的烯基、具有 2 至 6 个碳原子且可被取代的炔基、具有 6 至 14 个碳原子且可被取代的芳香烃环基、具有 5 至 14 个元的芳香杂环基、可被取代的氮原子、可被取代的氧原子或可被取代的硫原子；R4 代表可具有一个或两个取代基的 4-吡啶基；以及 R5 代表可被取代的具有 6 至 14 个碳原子的芳香烃环基或可被取代的 5 至 14 元芳香杂环基。
• PYRIMIDONE COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME
  申请人：Eisai R&D Management Co., Ltd.

  公开号：EP1439176B1

  公开（公告）日：2007-03-21