2-(1-(heptan-4-yl)-4-((4-methoxy-2-methylphenyl)amino)-6-methyl-1H-pyrrolo[3,2-c]pyridin-3-yl)ethan-1-ol | 949536-19-0

• 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: 2-(1-(heptan-4-yl)-4-((4-methoxy-2-methylphenyl)amino)-6-methyl-1H-pyrrolo[3,2-c]pyridin-3-yl)ethan-1-ol
• CAS: 949536-19-0
• 化学式: C₂₅H₃₅N₃O₂
• 分子量: 409.572
• InChiKey: YJWRWXYBTADZMS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.08
• 重原子数：
  30.0
• 可旋转键数：
  10.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  59.31
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-(1-(heptan-4-yl)-4-((4-methoxy-2-methylphenyl)amino)-6-methyl-1H-pyrrolo[3,2-c]pyridin-3-yl)ethan-1-ol 在 三乙胺 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 生成 2-Heptan-4-yl-7-(4-methoxy-2-methylphenyl)-10-methyl-2,7,9-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
  参考文献：
  名称：

  Novel substituted tetrahydrotriazaacenaphthylene derivatives as potent CRF1 receptor antagonists

  摘要：

  Corticotropin-releasing factor (CRF), a 41 amino acid peptide neurohormone synthesised by specific hypothalamic nuclei in the brain, is implicated in stress-related function. Antagonism of CRF1 receptors is an attractive therapeutic approach for the treatment of depression and anxiety. Unsaturated tetrahydrotriazaacenaphthylenes of general structure 3 have been identified as potent and selective CRF1 receptor antagonists with a suitable oral pharmacokinetic profile. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.06.077
• 作为产物：
  描述：

  4-Chloro-1-heptan-4-yl-6-methylpyrrolo[3,2-c]pyridine-3-carbaldehyde 在 tris(dibenzylideneacetone)dipalladium (0) 咪唑 、 盐酸 、 4-二甲氨基吡啶 、 sodium tetrahydroborate 、 potassium phosphate 、 正丁基锂 、 triethylamine tris(hydrogen fluoride) 、 2-二环己基磷-2'-甲基联苯 作用下， 以 四氢呋喃 、 甲醇 、 乙二醇二甲醚 、 N,N-二甲基甲酰胺 为溶剂， 100.0 ℃ 、413.7 kPa 条件下， 反应 6.0h， 生成 2-(1-(heptan-4-yl)-4-((4-methoxy-2-methylphenyl)amino)-6-methyl-1H-pyrrolo[3,2-c]pyridin-3-yl)ethan-1-ol
  参考文献：
  名称：

  Novel substituted tetrahydrotriazaacenaphthylene derivatives as potent CRF1 receptor antagonists

  摘要：

  Corticotropin-releasing factor (CRF), a 41 amino acid peptide neurohormone synthesised by specific hypothalamic nuclei in the brain, is implicated in stress-related function. Antagonism of CRF1 receptors is an attractive therapeutic approach for the treatment of depression and anxiety. Unsaturated tetrahydrotriazaacenaphthylenes of general structure 3 have been identified as potent and selective CRF1 receptor antagonists with a suitable oral pharmacokinetic profile. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.06.077