3-(4-methyl-2-methylamino-thiazol-5-yl)-3-oxo-propionitrile | 1189559-98-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(4-methyl-2-methylamino-thiazol-5-yl)-3-oxo-propionitrile
• 英文别名: 3-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile
• CAS: 1189559-98-5
• 化学式: C₈H₉N₃OS
• 分子量: 195.245
• InChiKey: GTNPOTIEVJBQCP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  94
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-(4-methyl-2-methylamino-thiazol-5-yl)-3-oxo-propionitrile 、 N,N-二甲基甲酰胺二甲基缩醛 反应 3.0h， 生成 3-(dimethylamino)-2-(4-methyl-2-(methylamino)thiazole-5-carbonyl)acrylonitrile
  参考文献：
  名称：

  [EN] PYRIMIDINES, TRIAZINES AND THEIR USE AS KINASE INHIBITORS
  [FR] PYRIMIDINES, TRIAZINES ET LEUR UTILISATION EN TANT QU'AGENTS PHARMACEUTIQUES

  摘要：

  公开号：

  WO2009118567A3
• 作为产物：
  描述：

  sodium cyanide 、 2-bromo-1-(4-methyl-2-(methylamino)thiazol-5-yl)ethan-1-one 在 ice water 作用下， 以 乙醇 、 水 为溶剂， 反应 4.0h， 以to give 3-(4-methyl-2-methylamino-thiazol-5-yl)-3-oxo-propionitrile的产率得到3-(4-methyl-2-methylamino-thiazol-5-yl)-3-oxo-propionitrile
  参考文献：
  名称：

  PYRIMIDINES, TRIAZINES AND THEIR USE AS PHARMACEUTICAL AGENTS

  摘要：

  化合物式（I）及其药学上可接受的盐或溶剂化合物和生理水解、溶解或固定化衍生物，其中：Ar是一个5元杂环芳基环，其中X1和X2是一个或两个杂原子，或Ar是一个6元芳香环，其中杂原子选自S、O、N、Se；Z是NH、NHCO、NHSO2、N-烷基、CH2NH、CH2N-烷基、CH2、CH2CH2、CH═CH、CH2CONH、SO2或SO；Y是N CR3；R1、R2、R5、R6、R7、R8和R9各自独立地为H或取代基；R3在存在时，选自烷基和取代基，但当Y为CR3，Ar为一个包含一个或两个N杂原子的5元杂环，并且Z为NH时，R3选自C3+烷基和取代基；R4选自H、烷基和如上所述的R13，但当R3不存在时，R4选自烷基和取代基；其制备方法、中间体和前体以及作为药物的用途和包含该化合物的治疗组合物。

  公开号：

  US20110092490A1

文献信息

• [EN] PYRIMIDINES, TRIAZINES AND THEIR USE AS PHARMACEUTICAL AGENTS<br/>[FR] PYRIMIDINES, TRIAZINES ET LEUR UTILISATION EN TANT QU'AGENTS PHARMACEUTIQUES
  申请人：UNIV NOTTINGHAM

  公开号：WO2009118567A2

  公开（公告）日：2009-10-01

  A compound of formula (I) and its pharmaceutically acceptable salts or solvates and physiologically hydrolysable, solubilising or immobilisable derivatives wherein: Ar is a 5-membered heteroaryl ring wherein X1 and X2 are one or two heteroatoms or Ar is a 6-membered aromatic ring, wherein heteroatoms are selected from S, O, N, Se; Z is NH, NHCO, NHSO2, N-alkyl, CH2NH, CH2N-alkyl, CH2, CH2CH2, CH=CH, CH2CONH, SO2, or SO; Y is N or CR3; R1, R2, R5, R6, R7, R8 and R9 are each independently H, or a substituent; R3, when present, is selected from alkyl and a substituent, with the proviso that when Y is CR3, Ar is a 5- membered heterocycle comprising one or two N heteroatoms and Z is NH, then R3 is selected from C3+ alkyl and a substituent; R4 is selected from H, alkyl and R13 as hereinbefore defined, with the proviso that when R3 is absent, R4 is selected from alkyl and a substituent; processes for the preparation thereof, intermediates and precursors therefore and the use thereof as a medicament, and therapeutic compositions comprising the compound.
• [EN] PYRIMIDINES, TRIAZINES AND THEIR USE AS KINASE INHIBITORS<br/>[FR] PYRIMIDINES, TRIAZINES ET LEUR UTILISATION EN TANT QU'AGENTS PHARMACEUTIQUES
  申请人：UNIV NOTTINGHAM

  公开号：WO2009118567A3

  公开（公告）日：2010-03-11
• PYRIMIDINES, TRIAZINES AND THEIR USE AS PHARMACEUTICAL AGENTS
  申请人：Wang Shudong

  公开号：US20110092490A1

  公开（公告）日：2011-04-21

  A compound of formula (I) and its pharmaceutically acceptable salts or solvates and physiologically hydrolysable, solubilising or immobilisable derivatives wherein: Ar is a 5-membered heteroaryl ring wherein X 1 and X 2 are one or two heteroatoms or Ar is a 6-membered aromatic ring, wherein heteroatoms are selected from S, O, N, Se; Z is NH, NHCO, NHSO 2 , N-alkyl, CH 2 NH, CH 2 N-alkyl, CH 2 , CH 2 CH 2 , CH═CH, CH 2 CONH, SO 2 , or SO; Y is N CR 3 ; R 1 , R 2 , R 5 , R 6 , R 7 , R 8 and R 9 are each independently H, or a substituent; R 3 , when present, is selected from alkyl and a substituent, with the proviso that when Y is CR 3 , Ar is a 5-membered heterocycle comprising one or two N heteroatoms and Z is NH, then R3 is selected from C 3+ alkyl and a substituent; R 4 is selected from H, alkyl and R 13 as hereinbefore defined, with the proviso that when R 3 is absent, R 4 is selected from alkyl and a substituent; processes for the preparation thereof, intermediates and precursors therefore and the use thereof as a medicament, and therapeutic compositions comprising the compound.

  化合物式（I）及其药学上可接受的盐或溶剂化合物和生理水解、溶解或固定化衍生物，其中：Ar是一个5元杂环芳基环，其中X1和X2是一个或两个杂原子，或Ar是一个6元芳香环，其中杂原子选自S、O、N、Se；Z是NH、NHCO、NHSO2、N-烷基、CH2NH、CH2N-烷基、CH2、CH2CH2、CH═CH、CH2CONH、SO2或SO；Y是N CR3；R1、R2、R5、R6、R7、R8和R9各自独立地为H或取代基；R3在存在时，选自烷基和取代基，但当Y为CR3，Ar为一个包含一个或两个N杂原子的5元杂环，并且Z为NH时，R3选自C3+烷基和取代基；R4选自H、烷基和如上所述的R13，但当R3不存在时，R4选自烷基和取代基；其制备方法、中间体和前体以及作为药物的用途和包含该化合物的治疗组合物。