7-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile | 1059174-67-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并嘧啶类
• 英文名称: 7-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• 英文别名: 7-(2-cyclohexylethyl)-6-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• CAS: 1059174-67-2
• 化学式: C₂₂H₃₀N₄
• 分子量: 350.507
• InChiKey: RMSJOHUGXMLJBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  54.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 7-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
  参考文献：
  名称：

  Discovery of selective and nonpeptidic cathepsin S inhibitors

  摘要：

  Nonpeptidic, selective, and potent cathepsin S inhibitors were derived from an in-house pyrrolopyrimidine cathepsin K inhibitor by modi. cation of the P2 and P3 moieties. The pyrrolopyrimidine-based inhibitors show nanomolar inhibition of cathepsin S with over 100-fold selectivity against other cysteine proteases, including cathepsin K and L. Some of the inhibitors showed cellular activities in mouse splenocytes as well as oral bioavailabilities in rats. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.009