12-chloro-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine | 1345538-23-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 12-chloro-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine
• CAS: 1345538-23-9
• 化学式: C₁₄H₁₃ClN₆O
• 分子量: 316.75
• InChiKey: PHFGXBORUVZROD-YUMQZZPRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  93.1
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2,5-二氯吡啶-3-甲腈 在 BOP 、 potassium tert-butylate 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 二乙二醇二甲醚 、 N,N-二甲基甲酰胺 为溶剂， 生成 12-chloro-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine
  参考文献：
  名称：

  Tricyclic aminopyrimidine histamine H4 receptor antagonists

  摘要：

  This report discloses the development of a series of tricyclic histamine H-4 receptor antagonists. Starting with a low nanomolar benzofuranopyrimidine HTS hit devoid of pharmaceutically acceptable properties, we navigated issues with metabolism and solubility to furnish a potent, stable and water soluble tricyclic histamine H-4 receptor antagonist with desirable physiochemical parameters which demonstrated efficacy a mouse ova model. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.014

文献信息

• Tricyclic aminopyrimidine histamine H4 receptor antagonists
  作者：Brad M. Savall、Laurent Gomez、Frank Chavez、Michael Curtis、Steven P. Meduna、Aaron Kearney、Paul Dunford、Jeffery Cowden、Robin L. Thurmond、Cheryl Grice、James P. Edwards

  DOI：10.1016/j.bmcl.2011.08.014

  日期：2011.11

  This report discloses the development of a series of tricyclic histamine H-4 receptor antagonists. Starting with a low nanomolar benzofuranopyrimidine HTS hit devoid of pharmaceutically acceptable properties, we navigated issues with metabolism and solubility to furnish a potent, stable and water soluble tricyclic histamine H-4 receptor antagonist with desirable physiochemical parameters which demonstrated efficacy a mouse ova model. (C) 2011 Elsevier Ltd. All rights reserved.