Ethyl 1-(2,4-dimethoxybenzoyl)pyrrolo[2,3-b]pyridine-3-carboxylate | 1273122-87-4

• 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: Ethyl 1-(2,4-dimethoxybenzoyl)pyrrolo[2,3-b]pyridine-3-carboxylate
• CAS: 1273122-87-4
• 化学式: C₁₉H₁₈N₂O₅
• 分子量: 354.362
• InChiKey: ZQZFTWNIKTWGBY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  79.6
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  N-tert-butylaminomethylenesuccinonitrile 在 盐酸 、 aluminum (III) chloride 、 sodium hydride 、 对甲苯磺酸 、 potassium hydroxide 作用下， 以 5,5-dimethyl-1,3-cyclohexadiene 、 乙醇 、 甲苯 为溶剂， 反应 8.0h， 生成 Ethyl 1-(2,4-dimethoxybenzoyl)pyrrolo[2,3-b]pyridine-3-carboxylate
  参考文献：
  名称：

  Acrosin structure-based design, synthesis and biological activities of 7-azaindol derivatives as new acrosin inhibitors

  摘要：

  A series of 7-azaindol derivatives were designed based on the homologous 3D model of human acrosin. These compounds were synthesized and evaluated for their human acrosin inhibitory activities in vitro. Compounds 7a, 7i, 7j, 7k and 7n showed highly inhibitory activity against human acrosin. The three-dimensional structure activity relationship was investigated through a CoMFA model, which provided valuable information to further study of potential human acrosin inhibitors. (C) 2010 Published by Elsevier B.V. on behalf of Chinese Chemical Society.

  DOI：

  10.1016/j.cclet.2010.09.033