7-(4-methylsulfanyl-benzyl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine | 65795-65-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 7-(4-methylsulfanyl-benzyl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
• 英文别名: 7-(4-Methylsulfanyl-benzyl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine；7-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
• CAS: 65795-65-5
• 化学式: C₁₈H₁₇N₅S
• 分子量: 335.432
• InChiKey: SNMHQOWHOHBTBP-UHFFFAOYSA-N

物化性质

• 沸点：
  689.3±65.0 °C(Predicted)
• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  108
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1,3-diamino-7H-pyrrolo[3,2-f]quinazoline 、 alkaline earth salt of/the/ methylsulfuric acid 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 7-(4-methylsulfanyl-benzyl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
  参考文献：
  名称：

  Structure-activity relationships of pyrroloquinazolines as thrombin receptor antagonists

  摘要：

  A series of pyrroloquinazolines has been discovered that represent novel small molecule inhibitors of the intramolecular ligand of the thrombin receptor. Analogs were prepared to study the structure-activity relationships of substitution at the N1, N3, and N7 positions of the heterocycle. Compounds 4e and 4f have been identified with IC50's of 56 and 52 nM, respectively. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00339-x

文献信息

• Structure-activity relationships of pyrroloquinazolines as thrombin receptor antagonists
  作者：Ho-Sam Ahn、Leyla Arik、George Boykow、Duane A. Burnett、Mary Ann Caplen、Michael Czarniecki、Martin S. Domalski、Carolyn Foster、Mahua Manna、Andrew W. Stamford、Yusheng Wu

  DOI：10.1016/s0960-894x(99)00339-x

  日期：1999.7

  A series of pyrroloquinazolines has been discovered that represent novel small molecule inhibitors of the intramolecular ligand of the thrombin receptor. Analogs were prepared to study the structure-activity relationships of substitution at the N1, N3, and N7 positions of the heterocycle. Compounds 4e and 4f have been identified with IC50's of 56 and 52 nM, respectively. (C) 1999 Elsevier Science Ltd. All rights reserved.