6-chloro-N-(3,3-dimethylbutyl)pyrimidin-4-amine | 1228076-45-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 6-chloro-N-(3,3-dimethylbutyl)pyrimidin-4-amine
• CAS: 1228076-45-6
• 化学式: C₁₀H₁₆ClN₃
• 分子量: 213.71
• InChiKey: QFNRDOSWFQBFCD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  37.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-环己基哌嗪 、 6-chloro-N-(3,3-dimethylbutyl)pyrimidin-4-amine 在 N,N-二异丙基乙胺 作用下， 以 二甲基亚砜 为溶剂， 反应 16.0h， 生成 6-(4-cyclohexylpiperazin-1-yl)-N-(3,3-dimethylbutyl)pyrimidin-4-amine
  参考文献：
  名称：

  Discovery of a series of potent and selective human H4 antagonists using ligand efficiency and libraries to explore structure–activity relationship (SAR)

  摘要：

  We describe the identification of a potent, selective lead series that shows antagonism against the human histamine H4 receptor from thirteen actives identified in an HTS as part of a hit to lead program. By focusing on ligand efficiency and concurrently using a diversity based approach, compounds based around 2,4-diaminopyrimidine were identified with compound 25 being quickly shown to be a good lead. It also had the highest ligand efficiency in the series. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.07.114
• 作为产物：
  描述：

  4-氨基-6-氯嘧啶 、 3,3-二甲基丁醛 在 三乙酰氧基硼氢化钠 作用下， 以 1,2-二氯乙烷 为溶剂， 生成 6-chloro-N-(3,3-dimethylbutyl)pyrimidin-4-amine
  参考文献：
  名称：

  Discovery of a series of potent and selective human H4 antagonists using ligand efficiency and libraries to explore structure–activity relationship (SAR)

  摘要：

  We describe the identification of a potent, selective lead series that shows antagonism against the human histamine H4 receptor from thirteen actives identified in an HTS as part of a hit to lead program. By focusing on ligand efficiency and concurrently using a diversity based approach, compounds based around 2,4-diaminopyrimidine were identified with compound 25 being quickly shown to be a good lead. It also had the highest ligand efficiency in the series. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.07.114

文献信息

• Discovery of a series of potent and selective human H4 antagonists using ligand efficiency and libraries to explore structure–activity relationship (SAR)
  作者：M. Abid Masood、Matthew D. Selby、Andrew S. Bell、Andrew C. Mansfield、Mark Gardner、Graham F. Smith、Charlotte Lane、Helen Kenyon-Edwards、Rachel Osborne、Rhys M. Jones、Wai L. Liu、Christopher D. Brown、Nicholas Clarke、Francesca Perrucio、Charles E. Mowbray

  DOI：10.1016/j.bmcl.2011.07.114

  日期：2011.11

  We describe the identification of a potent, selective lead series that shows antagonism against the human histamine H4 receptor from thirteen actives identified in an HTS as part of a hit to lead program. By focusing on ligand efficiency and concurrently using a diversity based approach, compounds based around 2,4-diaminopyrimidine were identified with compound 25 being quickly shown to be a good lead. It also had the highest ligand efficiency in the series. Published by Elsevier Ltd.