[2-[5-(3-Pyridin-2-yliminobutanoylamino)-1,3,4-thiadiazol-2-yl]phenyl] acetate | 1388656-50-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: [2-[5-(3-Pyridin-2-yliminobutanoylamino)-1,3,4-thiadiazol-2-yl]phenyl] acetate
• 英文别名: [2-[5-(3-pyridin-2-yliminobutanoylamino)-1,3,4-thiadiazol-2-yl]phenyl] acetate
• CAS: 1388656-50-5
• 化学式: C₁₉H₁₇N₅O₃S
• 分子量: 395.442
• InChiKey: RZRHRQKFTFZTKD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.65
• 重原子数：
  28.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  106.43
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  阿司匹林 在 硫酸 、 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 0.5h， 生成 [2-[5-(3-Pyridin-2-yliminobutanoylamino)-1,3,4-thiadiazol-2-yl]phenyl] acetate
  参考文献：
  名称：

  Application of pocket modeling and k-nearest neighbor molecular field analysis (kNN-MFA) for designing of some anticoagulants: potential factor IXa inhibitors

  摘要：

  The present communication deals with pharmacophore modeling, pocket modeling of the target site, and 3D QSAR analysis of 23 molecules of pyrazole-5-carboxamide from reported literature as factor IX inhibitors. The 3D QSAR analysis was carried out using k-nearest neighbor molecular field analysis (kNN-MFA) combined with various selection procedures. On the basis of QSAR analysis and pocket modeling data, a series of novel factor IXA inhibitors were designed, synthesized, and screened to validate the results of pharmacophore modeling and pocket modeling.

  DOI：

  10.1007/s00044-012-0091-1