N'-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N,N-dimethylmethanimidamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N'-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N,N-dimethylmethanimidamide
• 化学式: C₉H₁₃N₃OS
• 分子量: 211.288
• InChiKey: JQJLLTQKXZUFCI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  73.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N'-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N,N-dimethylmethanimidamide 在 1-(chloromethyl)-4-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diium tetrafluoroborate 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 1.75h， 生成 N'-(5-(3-(dimethylamino)-2-fluoroacryloyl)-4-methylthiazol-2-yl)-N,N-dimethylformimidamide
  参考文献：
  名称：

  Synthesis, structure–activity relationship and biological evaluation of 2,4,5-trisubstituted pyrimidine CDK inhibitors as potential anti-tumour agents

  摘要：

  A series of 2,4,5-trisubstituted pyrimidines have been synthesised and characterised, which exhibited potent CDK inhibition and anti-proliferative activities. The structure activity relationship is analysed and a rational for CDK9 selectivity is discussed. Compound 9s, possessing appreciable selectivity for CDK9 over other CDKs, is capable of activating caspase 3, reducing the level of Mcl-1 anti-apoptotic protein, and inducing cancer cell apoptosis. Crown Copyright (C) 2013 Published by Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.08.052
• 作为产物：
  描述：

  Dimethylaminomethylen-thioharnstoff 、 3-氯-2,4-戊二酮 在 吡啶 作用下， 以 甲醇 为溶剂， 反应 4.0h， 生成 N'-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N,N-dimethylmethanimidamide
  参考文献：
  名称：

  Synthesis, structure–activity relationship and biological evaluation of 2,4,5-trisubstituted pyrimidine CDK inhibitors as potential anti-tumour agents

  摘要：

  A series of 2,4,5-trisubstituted pyrimidines have been synthesised and characterised, which exhibited potent CDK inhibition and anti-proliferative activities. The structure activity relationship is analysed and a rational for CDK9 selectivity is discussed. Compound 9s, possessing appreciable selectivity for CDK9 over other CDKs, is capable of activating caspase 3, reducing the level of Mcl-1 anti-apoptotic protein, and inducing cancer cell apoptosis. Crown Copyright (C) 2013 Published by Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.08.052