1-Pyrimidin-4-ylindole-6-carbonitrile | 1428226-53-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 1-Pyrimidin-4-ylindole-6-carbonitrile
• 英文别名: 1-pyrimidin-4-ylindole-6-carbonitrile
• CAS: 1428226-53-2
• 化学式: C₁₃H₈N₄
• 分子量: 220.233
• InChiKey: UEFHTYPBBKKXNA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 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：

  4-氯嘧啶 、 6-氰基吲哚 在 potassium phosphate 、 copper(l) iodide 、 (1R,2R)-4-cyclohexene-1,2-diamine 作用下， 以10%的产率得到1-Pyrimidin-4-ylindole-6-carbonitrile
  参考文献：
  名称：

  N-substituted azaindoles as potent inhibitors of Cdc7 kinase

  摘要：

  Cdc7 kinase is responsible for the initiation and regulation of DNA replication and has been proposed as a target for cancer therapy. We have identified a class of Cdc7 inhibitors based on a substituted indole core. Synthesis of focused indole and azaindole analogs yielded potent and selective 5-azaindole Cdc7 inhibitors with improved intrinsic metabolic stability (ie 36). In parallel, quantum mechanical conformational analysis helped to rationalize SAR observations, led to a proposal of the preferred binding conformation in the absence of co-crystallography data, and allowed the design of 7-azaindole 37 as a second lead in this series. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.02.007