[2-(2-Chloro-4-trifluoromethyl-phenyl)-3-nitro-pyridin-4-yl]-(1-methyl-butyl)-amine | 514206-45-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [2-(2-Chloro-4-trifluoromethyl-phenyl)-3-nitro-pyridin-4-yl]-(1-methyl-butyl)-amine
• CAS: 514206-45-2
• 化学式: C₁₇H₁₇ClF₃N₃O₂
• 分子量: 387.789
• InChiKey: CIVRBXSOHQRGII-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.93
• 重原子数：
  26.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  68.06
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  [2-(2-Chloro-4-trifluoromethyl-phenyl)-3-nitro-pyridin-4-yl]-(1-methyl-butyl)-amine 在 ammonium hydroxide 、 sodium sulfate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 48.0h， 生成 4-(2-Chloro-4-trifluoromethyl-phenyl)-2-ethyl-1-(1-methyl-butyl)-1H-imidazo[4,5-c]pyridine
  参考文献：
  名称：

  Imidazo[4,5-b]pyridines as corticotropin releasing factor receptor ligands

  摘要：

  A series of high affinity CRF receptor ligands with an imidazo[4,5-b]pyridine core is described. Individual analogues were synthesized and tested in a rat CRF receptor binding assay. The best compounds were further tested in the dog N-in-1 pharmaco-kinetic model to assess plasma levels at 1 mg/kg (po) and in the rat situational anxiety model to assess anxiolytic efficacy at 3 mg/kg (po). The structure-activity relationships for good receptor binding affinity are described herein. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00833-8
• 作为产物：
  描述：

  2-氨基戊烷 在 bis-triphenylphosphine-palladium(II) chloride 、 barium dihydroxide 、 三氯氧磷 作用下， 以 乙二醇二甲醚 、 水 、 乙腈 为溶剂， 生成 [2-(2-Chloro-4-trifluoromethyl-phenyl)-3-nitro-pyridin-4-yl]-(1-methyl-butyl)-amine
  参考文献：
  名称：

  Imidazo[4,5-b]pyridines as corticotropin releasing factor receptor ligands

  摘要：

  A series of high affinity CRF receptor ligands with an imidazo[4,5-b]pyridine core is described. Individual analogues were synthesized and tested in a rat CRF receptor binding assay. The best compounds were further tested in the dog N-in-1 pharmaco-kinetic model to assess plasma levels at 1 mg/kg (po) and in the rat situational anxiety model to assess anxiolytic efficacy at 3 mg/kg (po). The structure-activity relationships for good receptor binding affinity are described herein. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00833-8