| 1062654-32-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• CAS: 1062654-32-3
• 化学式: C₂₂H₂₇ClN₄OS
• 分子量: 431.002
• InChiKey: AKIOVVKNYUAYEK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.16
• 重原子数：
  29.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  66.91
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  potassium cyanide 、 在 碳酸氢钠 、 间氯过氧苯甲酸 、 18-冠醚-6 、 四丁基溴化铵 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 13.0h， 生成 N-benzyl-4-chloro-2-cyano-6-((spiro[2.5]octan-6-ylmethyl)amino)pyrimidine-5-carboxamide
  参考文献：
  名称：

  4-Amino-2-cyanopyrimidines: Novel scaffold for nonpeptidic cathepsin S inhibitors

  摘要：

  We describe here a novel 4-amino-2-cyanopyrimidine scaffold for nonpeptidomimetic cathepsin S selective inhibitors. Some of the synthesized compounds have sub-nanomolar potency and high selectivity toward cathepsin S along with promising pharmacokinetic and physicochemical properties. The key structural features of the inhibitors consist of a combination of a spiro[2.5]oct-6-ylmethylamine P2 group at the 4-position, a small or polar P3 group at the 5-position and/or a polar group at the 6-position of the pyrimidine. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.011
• 作为产物：
  描述：

  4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid benzylamide 、 6-氨甲基螺[2.5]辛烷 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 10.0h， 生成
  参考文献：
  名称：

  4-Amino-2-cyanopyrimidines: Novel scaffold for nonpeptidic cathepsin S inhibitors

  摘要：

  We describe here a novel 4-amino-2-cyanopyrimidine scaffold for nonpeptidomimetic cathepsin S selective inhibitors. Some of the synthesized compounds have sub-nanomolar potency and high selectivity toward cathepsin S along with promising pharmacokinetic and physicochemical properties. The key structural features of the inhibitors consist of a combination of a spiro[2.5]oct-6-ylmethylamine P2 group at the 4-position, a small or polar P3 group at the 5-position and/or a polar group at the 6-position of the pyrimidine. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.011