6-amino-3-(6-(benzylideneamino)pyridin-3-yl)-4-methyl-2H-chromen-2-one | 1145996-93-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 6-amino-3-(6-(benzylideneamino)pyridin-3-yl)-4-methyl-2H-chromen-2-one
• CAS: 1145996-93-5
• 化学式: C₂₂H₁₇N₃O₂
• 分子量: 355.396
• InChiKey: SGAPAGNPCXDFBC-UHFFFAOYSA-N

物化性质

• 沸点：
  633.1±55.0 °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)：
  4.5
• 重原子数：
  27.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  81.48
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  6-amino-3-(6-aminopyridin-3-yl)-4-methyl-2H-chromen-2-one 、 苯甲醛 在 溶剂黄146 作用下， 反应 0.17h， 生成 6-amino-3-(6-(benzylideneamino)pyridin-3-yl)-4-methyl-2H-chromen-2-one
  参考文献：
  名称：

  Application quantum and physico chemical molecular descriptors utilizing principal components to study mode of anticoagulant activity of pyridyl chromen-2-one derivatives

  摘要：

  Factors II, V, VII and Xa have materialized as a key enzymes for the intervention of blood coagulation cascade and for the development of new anti thrombotic agents. The combined density functional quantum mechanical/molecular mechanical (QM/MM) approach has been used to access inhibition of prothrombin and thrombin production. The biological activities of coumarin derivatives as clotting factor inhibitors was quantitatively analyzed in terms of physicochemical parameters utilizing the principal component analysis. Structural requirements for maximal potency were derived from the results of a quantitative structure activity relationship analysis. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.12.055