N-[2,4-bis(trifluoromethyl)phenyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-heptan-4-yl-6-methylpyrrolo[3,2-c]pyridin-4-amine | 476645-29-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[2,4-bis(trifluoromethyl)phenyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-heptan-4-yl-6-methylpyrrolo[3,2-c]pyridin-4-amine
• CAS: 476645-29-1
• 化学式: C₃₁H₄₃F₆N₃OSi
• 分子量: 615.778
• InChiKey: LRZUHTODTCMASF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.83
• 重原子数：
  42
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  39.1
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  N-[2,4-bis(trifluoromethyl)phenyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-heptan-4-yl-6-methylpyrrolo[3,2-c]pyridin-4-amine 在 triethylamine tris(hydrogen fluoride) 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 3.0h， 生成 7-[2,4-bis(trifluoromethyl)phenyl]-2-heptan-4-yl-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-溴庚烷 在 tris(dibenzylideneacetone)dipalladium (0) 咪唑 、 盐酸 、 4-二甲氨基吡啶 、 sodium tetrahydroborate 、 potassium phosphate 、 正丁基锂 、 sodium hydride 、 2-二环己基磷-2'-甲基联苯 、 三氯氧磷 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 3.0h， 生成 N-[2,4-bis(trifluoromethyl)phenyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-heptan-4-yl-6-methylpyrrolo[3,2-c]pyridin-4-amine
  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

文献信息

• Novel substituted tetrahydrotriazaacenaphthylene derivatives as potent CRF1 receptor antagonists
  作者：Gabriella Gentile、Romano Di Fabio、Francesca Pavone、Fabio Maria Sabbatini、Yves St-Denis、Maria Grazia Zampori、Giovanni Vitulli、Angela Worby

  DOI：10.1016/j.bmcl.2007.06.077

  日期：2007.9

  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.