1-{4-[(4-Methyl-3-nitro-pyridin-2-ylamino)-methyl]-phenyl}-1H-pyrrole-2-carboxylic acid methyl ester | 864934-56-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 1-{4-[(4-Methyl-3-nitro-pyridin-2-ylamino)-methyl]-phenyl}-1H-pyrrole-2-carboxylic acid methyl ester
• CAS: 864934-56-5
• 化学式: C₁₉H₁₈N₄O₄
• 分子量: 366.376
• InChiKey: PHLLMJBCZBOYQZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.49
• 重原子数：
  27.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  99.29
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  1-{4-[(4-Methyl-3-nitro-pyridin-2-ylamino)-methyl]-phenyl}-1H-pyrrole-2-carboxylic acid methyl ester 在 tin(ll) chloride 作用下， 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Bradykinin B1 antagonists: SAR studies in the 2,3-diaminopyridine series

  摘要：

  SAR study of the biphenyl region of 2,3-diaminopyridine bradykinin B-1 antagonists was investigated with non-aromatic carbo- and heterocyclic rings. A piperidine ring was found to be a good replacement for the proximal phenyl ring while replacement of the distal phenyl was optimal with a cyclohexyl group leading to a dramatic improvement in affinity for the B-1 receptor. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.133
• 作为产物：
  描述：

  methyl 1-(4-cyanophenyl)-1H-pyrrole-2-carboxylate 在 RaNi TEA 、 氨 、 氢气 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 1-{4-[(4-Methyl-3-nitro-pyridin-2-ylamino)-methyl]-phenyl}-1H-pyrrole-2-carboxylic acid methyl ester
  参考文献：
  名称：

  Bradykinin B1 antagonists: SAR studies in the 2,3-diaminopyridine series

  摘要：

  SAR study of the biphenyl region of 2,3-diaminopyridine bradykinin B-1 antagonists was investigated with non-aromatic carbo- and heterocyclic rings. A piperidine ring was found to be a good replacement for the proximal phenyl ring while replacement of the distal phenyl was optimal with a cyclohexyl group leading to a dramatic improvement in affinity for the B-1 receptor. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.133