N-{2-[(6-{[2-(Acetylamino)ethyl]amino}-5-methyl-2-phenylpyrimidin-4-yl)-amino]ethyl}benzamide | 552875-65-7

• 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: N-{2-[(6-{[2-(Acetylamino)ethyl]amino}-5-methyl-2-phenylpyrimidin-4-yl)-amino]ethyl}benzamide
• 英文别名: N-{2-[(6-([2-(Acetylamino)ethyl]amino}-5-methyl-2-phenylpyrimidin-4-yl)-amino]ethyl}benzamide；N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]benzamide
• CAS: 552875-65-7
• 化学式: C₂₄H₂₈N₆O₂
• 分子量: 432.525
• InChiKey: DNYPWAXFAATJSF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  32
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  108
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  N-[2-({6-[(2-Aminoethyl)amino]-5-methyl-2-phenylpyrimidin-4-yl}amino)ethyl]-acetamide 在 N,N-二异丙基乙胺 、 苯甲酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 生成 N-{2-[(6-{[2-(Acetylamino)ethyl]amino}-5-methyl-2-phenylpyrimidin-4-yl)-amino]ethyl}benzamide
  参考文献：
  名称：

  Pyrimidine A2b selective antagonist compounds, their synthesis and use

  摘要：

  本发明提供具有以下结构的化合物： 1 其中R 1 是取代或未取代的苯基或含1至5个杂原子的5-6元杂环或杂芳环；R 2 是氢，或取代或未取代的烷基，—C(O)-烷基，—C(O)—O-烷基，烷氧基，环烷基，烯丙基，单环或双环芳基，杂芳基或杂环部分；R 3 是氢，或取代或未取代的烷基，—C(O)-烷基，—C(O)—O-烷基，烷氧基，环烷基，烯丙基，单环或双环芳基，杂芳基或杂环部分，或者R 2 和R 3 连接形成一个杂环；其中虚线代表可能存在或不存在第二键，当存在时R 3 是氧；R 4 和R 5 各自独立地是取代或未取代的烷基，—C(O)-烷基，—C(O)—O-烷基，烷氧基，环烷基，烯丙基，单环或双环芳基，杂芳基或杂环部分，或者R 4 和R 5 共同形成一个含1至6个杂原子的取代或未取代的单环或双环杂环或杂芳基部分；R 12 是氢，烷基，卤素或腈；且n是0，1，2，3或4，或其对应的手性体，或特定的互变异构体，或其药物可接受的盐，以及通过给药治疗与A 2b 腺苷受体相关疾病的方法。

  公开号：

  US20030162764A1

文献信息

• Pyrimidine A2B selective antagonist compounds, their synthesis and use
  申请人：Castelhano Arlindo

  公开号：US20050119271A1

  公开（公告）日：2005-06-02

  The subject invention provides compounds having the structure: wherein R 1 is substituted or unsubstituted phenyl or a 5-6 membered heterocyclic or heteroaromatic ring containing from 1 to 5 heteroatoms; R 2 is hydrogen, or a substituted or unsubstituted alkyl, —C(O)-alkyl, —C(O)-O-alkyl, alkoxy, cycloalkyl, alkenyl, monocyclic or bicyclic aryl, heteroaryl or heterocyclic moiety; R 3 is hydrogen, or a substituted or unsubstituted alkyl, —C(O)-alkyl, —C(O)-O-alkyl, alkoxy, cycloalkyl, alkenyl, monocyclic or bicyclic aryl, heteroaryl or heterocyclic moiety, or R 2 and R 3 are joined to form a heterocyclic ring; wherein the dashed line represents a second bond which may be present or absent, and when present R 3 is oxygen; R 4 and R 5 are each independently substituted or unsubstituted alkyl, —C(O)-alkyl, —C(O)-O-alkyl, alkoxy, cycloalkyl, alkenyl, monocyclic or bicyclic aryl, heteroaryl or heterocyclic moiety, or R 4 NR 5 together form a substituted or unsubstituted monocyclic or bicyclic, heterocyclic or heteroaryl moiety containing from 1 to 6 heteroatoms; R 12 is hydrogen, alkyl, halogen or cyano; and n is 0, 1, 2, 3 or 4, or an enantiomer, or a specific tautomer, or a pharmaceutically acceptable salt thereof and a method for treating a disease associated with the A 2b adenosine receptor by administering a therapeutically effective amount of the compounds of the invention.

  本发明提供具有以下结构的化合物： 其中，R1是取代或未取代的苯基或含有1至5个杂原子的5-6元杂环或杂芳基环；R2是氢，或取代或未取代的烷基，-C(O)-烷基，-C(O)-O-烷基，烷氧基，环烷基，烯基，单环或双环芳基，杂芳基或杂环基；R3是氢，或取代或未取代的烷基，-C(O)-烷基，-C(O)-O-烷基，烷氧基，环烷基，烯基，单环或双环芳基，杂芳基或杂环基；或R2和R3结合形成杂环环；其中虚线表示第二键可能存在或不存在，当存在时，R3是氧；R4和R5分别是取代或未取代的烷基，-C(O)-烷基，-C(O)-O-烷基，烷氧基，环烷基，烯基，单环或双环芳基，杂芳基或杂环基；或R4NR5一起形成含有1至6个杂原子的取代或未取代的单环或双环，杂环或杂芳基；R12是氢，烷基，卤素或氰基；n为0、1、2、3或4，或其对映异构体，或其特定互变异构体，或其药学上可接受的盐，并提供了一种通过给予本发明化合物的治疗有效量来治疗与A2b腺苷受体相关的疾病的方法。
• PYRIMIDINE A2B SELECTIVE ANTAGONIST COMPOUNDS, THEIR SYNTHESIS AND USE
  申请人：OSI Pharmaceuticals, Inc.

  公开号：EP1465631A2

  公开（公告）日：2004-10-13
• EP1465631A4
  申请人：——

  公开号：EP1465631A4

  公开（公告）日：2005-03-30
• US6916804B2
  申请人：——

  公开号：US6916804B2

  公开（公告）日：2005-07-12
• [EN] PYRIMIDINE A2B SELECTIVE ANTAGONIST COMPOUNDS, THEIR SYNTHESIS AND USE<br/>[FR] COMPOSES PYRIMIDINE ANTAGONISTES SELECTIFS DES RECEPTEURS A2B, LEUR SYNTHESE ET LEUR UTILISATION
  申请人：OSI PHARM INC

  公开号：WO2003053366A2

  公开（公告）日：2003-07-03

  The subject invention provides compounds having the structure:, wherein R1 is substituted or unsubstituted phenyl or a 5-6 membered heterocyclic or heteroaromatic ring containing from 1 to 5 heteroatoms; R2 is hydrogen, or a substituted or unsubstituted alkyl, -C(O)-alkyl, -C(O)-O-alkyl, alkoxy, cycloalkyl, alkenyl, monocyclic or bicyclic aryl, heteroaryl or heterocyclic moiety; R3 is hydrogen, or a substituted or unsubstituted alkyl, -C(O)-alkyl, -C(O)-O-alkyl, alkoxy, cycloalkyl, alkenyl, monocyclic or bicyclic aryl, heteroaryl or heterocyclic moiety, or R2 and R3 are joined to form a heterocyclic ring; wherein the dashed line represents a second bond which may be present or absent, and when present R3 is oxygen; R4 and R5 are each independently substituted or unsubstituted alkyl, -C(O)-alkyl, -C(O)-O-alkyl, alkoxy, cycloalkyl, alkenyl, monocyclic or bicyclic aryl, heteroaryl or heterocyclic moiety, or R4NR5 together form a substituted or unsubstituted monocyclic or bicyclic, heterocyclic or heteroaryl moiety containing from 1 to 6 heteroatoms; R12 is hydrogen, alkyl, halogen or cyano; and n is 0, 1, 2, 3 or 4, or an enantiomer, or a specific tautomer, or a pharmaceutically acceptable salt thereof and a method for treating a disease associated with the A2b adenosine receptor by administering a therapeutically effective amount of the compounds of the invention.