3-Methyl-2-phenyl-1H-indole-5-carboxamidine | 179748-09-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 3-Methyl-2-phenyl-1H-indole-5-carboxamidine
• 英文别名: 3-methyl-2-phenyl-1H-indole-5-carboximidamide
• CAS: 179748-09-5
• 化学式: C₁₆H₁₅N₃
• 分子量: 249.315
• InChiKey: FQKKZUSOCFSCJS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  65.7
• 氢给体数：
  3
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  5-bromo-3-methyl-2-phenyl-1H-indole 在 盐酸 、 氨 作用下， 以 喹啉 、 乙醇 为溶剂， 反应 35.0h， 生成 3-Methyl-2-phenyl-1H-indole-5-carboxamidine
  参考文献：
  名称：

  Derivatives of 5-amidine indole as inhibitors of thrombin catalytic activity

  摘要：

  Substituted 5-amidine indoles were constructed based upon a computational analysis of putative modes of binding to thrombin utilizing coordinates from the crystal structure of BMS-183,507-alpha-thrombin complex. These analogs display competitive kinetics for the inhibition of human cr-thrombin. The most potent member of this series 17, shows marked potency for thrombin with an inhibition constant, K-i of 260 nM. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00229-6

文献信息

• Derivatives of 5-amidine indole as inhibitors of thrombin catalytic activity
  作者：Edwin J. Iwanowicz、Wan F. Lau、James Lin、Daniel G.M. Roberts、Steven M. Seiler

  DOI：10.1016/0960-894x(96)00229-6

  日期：1996.6

  Substituted 5-amidine indoles were constructed based upon a computational analysis of putative modes of binding to thrombin utilizing coordinates from the crystal structure of BMS-183,507-alpha-thrombin complex. These analogs display competitive kinetics for the inhibition of human cr-thrombin. The most potent member of this series 17, shows marked potency for thrombin with an inhibition constant, K-i of 260 nM. Copyright (C) 1996 Elsevier Science Ltd