5-(3,3-diethoxyprop-1-ynyl)-3-ethyl-6-methyl-1-(3-(trifluoromethyl)phenyl)pyrimidin-2,4(1H,3H)-dione

• 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: 5-(3,3-diethoxyprop-1-ynyl)-3-ethyl-6-methyl-1-(3-(trifluoromethyl)phenyl)pyrimidin-2,4(1H,3H)-dione
• 英文别名: 5-(3,3-diethoxyprop-1-ynyl)-3-ethyl-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
• 化学式: C₂₁H₂₃F₃N₂O₄
• 分子量: 424.4
• InChiKey: VDLGJVNGHRXQBW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  59.1
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  5-(3,3-diethoxyprop-1-ynyl)-3-ethyl-6-methyl-1-(3-(trifluoromethyl)phenyl)pyrimidin-2,4(1H,3H)-dione 、 4-肼苯腈 、 硫酸 、 水 在 水 作用下， 以 乙腈 为溶剂， 反应 0.5h， 以to afford (Z)-4-(2-(3-(3-ethyl-6-methyl-2,4-dioxo-1-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-yneylidene)hydrazinyl)benzonitrile (2.50 g) as brown solid的产率得到4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile
  参考文献：
  名称：

  Uracil derivative and use thereof for medical purposes

  摘要：

  本发明提供了一种尿嘧啶衍生物，其通式表示为（I），或其生理上可接受的盐（在该式中，R1代表氢原子，C1-10烷基，C2-6烯基或3-至6-成员饱和或4-至6-成员不饱和的脂肪环基，该环基可以独立地选择从N，O和S组成的1到2个杂原子；R2代表氢原子，卤原子，氰基，—NRcRd，—N═CHN(CH3)2或C1-3烷基；Ar1和Ar2独立地代表5-至6-成员芳香环基，该环基可以独立地选择从N，O和S组成的1到3个杂原子；L代表6-成员芳香环基，该环基可以包含1到4个氮原子，吡唑基，三唑基或咪唑基）；以及治疗与弹性蛋白酶相关的各种炎症性疾病的治疗剂或预防剂，其中该化合物或类似物作为活性成分。

  公开号：

  US09040516B2

文献信息

• URACIL DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES
  申请人：Shiro Tomoya

  公开号：US20140179670A1

  公开（公告）日：2014-06-26

  The present invention provides: an uracil derivative represented by general formula (I) or a physiologically acceptable salt thereof (in the formula, R 1 represents a hydrogen atom, a C 1-10 alkyl group, a C 2-6 alkene group or a 3- to 6-membered saturated or 4- to 6-membered unsaturated aliphatic ring group which may contain 1 to 2 hetero atoms independently selected from the group consisting of N, O and S; R 2 represents a hydrogen atom, a halogen atom, a cyano group, —NR c R d , —N═CHN(CH 3 ) 2 , or an C 1-3 alkyl group; Ar 1 and Ar 2 independently represent a 5- to 6-membered aromatic ring group which may contain 1 to 3 hetero atoms independently selected from the group consisting of N, O and S; and L represents a 6-membered aromatic ring group which may contain 1 to 4 nitrogen atoms, a pyrazole group, a triazole group, or an imidazole group); and a therapeutic agent or prophylactic agent for various inflammatory diseases associated with elastase, comprises the compound or the like as an active ingredient.

  本发明提供：一种尿嘧啶衍生物，其由通式（I）表示，或其生理上可接受的盐（在该式中，R1代表氢原子，C1-10烷基，C2-6烯基或3-至6-成员饱和或4-至6-成员不饱和的脂肪环基，该环基可以独立地选择来自N，O和S的1到2个杂原子；R2代表氢原子，卤素原子，氰基，—NRcRd，—N═CHN(CH3)2或C1-3烷基；Ar1和Ar2独立地表示5-至6-成员芳香环基，该环基可以独立地选择来自N，O和S的1到3个杂原子；L表示6-成员芳香环基，该环基可以包含1到4个氮原子，吡唑基，三唑基或咪唑基）；以及用作与弹性酶相关的各种炎症性疾病的治疗剂或预防剂，包括该化合物或类似物作为活性成分。
• US9040516B2
  申请人：——

  公开号：US9040516B2

  公开（公告）日：2015-05-26
• Uracil derivative and use thereof for medical purposes
  申请人：Shiro Tomoya

  公开号：US09040516B2

  公开（公告）日：2015-05-26

  The present invention provides: an uracil derivative represented by general formula (I) or a physiologically acceptable salt thereof (in the formula, R1 represents a hydrogen atom, a C1-10 alkyl group, a C2-6 alkene group or a 3- to 6-membered saturated or 4- to 6-membered unsaturated aliphatic ring group which may contain 1 to 2 hetero atoms independently selected from the group consisting of N, O and S; R2 represents a hydrogen atom, a halogen atom, a cyano group, —NRcRd, —N═CHN(CH3)2, or an C1-3 alkyl group; Ar1 and Ar2 independently represent a 5- to 6-membered aromatic ring group which may contain 1 to 3 hetero atoms independently selected from the group consisting of N, O and S; and L represents a 6-membered aromatic ring group which may contain 1 to 4 nitrogen atoms, a pyrazole group, a triazole group, or an imidazole group); and a therapeutic agent or prophylactic agent for various inflammatory diseases associated with elastase, comprises the compound or the like as an active ingredient.

  本发明提供了一种尿嘧啶衍生物，其通式表示为（I），或其生理上可接受的盐（在该式中，R1代表氢原子，C1-10烷基，C2-6烯基或3-至6-成员饱和或4-至6-成员不饱和的脂肪环基，该环基可以独立地选择从N，O和S组成的1到2个杂原子；R2代表氢原子，卤原子，氰基，—NRcRd，—N═CHN(CH3)2或C1-3烷基；Ar1和Ar2独立地代表5-至6-成员芳香环基，该环基可以独立地选择从N，O和S组成的1到3个杂原子；L代表6-成员芳香环基，该环基可以包含1到4个氮原子，吡唑基，三唑基或咪唑基）；以及治疗与弹性蛋白酶相关的各种炎症性疾病的治疗剂或预防剂，其中该化合物或类似物作为活性成分。