4-methyl-2-(2-(1-(pyridin-3-yl)ethylidene)hydrazinyl)thiazole | 1449302-93-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-methyl-2-(2-(1-(pyridin-3-yl)ethylidene)hydrazinyl)thiazole
• CAS: 1449302-93-5
• 化学式: C₁₁H₁₂N₄S
• 分子量: 232.309
• InChiKey: CGKLGNKTLRJLAM-UHFFFAOYSA-N

物化性质

• 熔点：
  114-116 °C
• 沸点：
  385.8±34.0 °C(predicted)
• 密度：
  1.26±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.68
• 重原子数：
  16.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  50.17
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  3-乙酰基吡啶 在 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 24.0h， 生成 4-methyl-2-(2-(1-(pyridin-3-yl)ethylidene)hydrazinyl)thiazole
  参考文献：
  名称：

  Exploring 4-substituted-2-thiazolylhydrazones from 2-, 3-, and 4-acetylpyridine as selective and reversible hMAO-B inhibitors

  摘要：

  A series of 4-substituted-2-thiazolylhydrazone derivatives have been synthesized and tested in vitro for their human monoamine oxidase (hMAO) A and B inhibitory activity. Our findings confirmed that the substitution at C4 of the thiazole ring was important to obtain highly potent and selective hMAO-B inhibitors with IC50 values in the nanomolar range. Moreover, these derivatives were endowed with a reversible mechanism of enzyme inhibition. Molecular modelling studies were performed to rationalize the recognition of all inhibitors with respect to hMAO-A and -B isoforms. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.05.032