1,4-Butanediamine, N,N-di-4-quinolinyl- | 104771-99-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 1,4-Butanediamine, N,N-di-4-quinolinyl-
• 英文别名: N,N'-di(quinolin-4-yl)butane-1,4-diamine
• CAS: 104771-99-5
• 化学式: C₂₂H₂₂N₄
• 分子量: 342.443
• InChiKey: YMQVNANOXSRPCD-UHFFFAOYSA-N

物化性质

• 沸点：
  603.8±50.0 °C(Predicted)
• 密度：
  1.236±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  26
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  49.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,5-二碘戊烷 、 1,4-Butanediamine, N,N-di-4-quinolinyl- 以 丁酮 为溶剂， 生成
  参考文献：
  名称：

  Bis-quinolinium cyclophanes: toward a pharmacophore model for the blockade of apamin-sensitive SKCa channels in sympathetic neurons

  摘要：

  The synthesis, pharmacological evaluation, and molecular modeling studies of unsymmetrical bis-alkylene bis-quinolinium cyclophanes and xylylene-alkylene bis-quinolinium cyclophanes is described. Two important structural features of the pharmacophore for SKCa channel blockade have been identified. These are (i) an optimum distance of ca. 5.8 Angstrom between the centroids of the pyridinium rings of the two quinolinium groups and (ii) a preference for conformations having the quinolinium groups in a synperiplanar orientation. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.011
• 作为产物：
  描述：

  4-氯喹啉 、 四亚甲基二胺 以 戊醇 为溶剂， 反应 48.0h， 生成 1,4-Butanediamine, N,N-di-4-quinolinyl-
  参考文献：
  名称：

  Bis-quinolinium cyclophanes: toward a pharmacophore model for the blockade of apamin-sensitive SKCa channels in sympathetic neurons

  摘要：

  The synthesis, pharmacological evaluation, and molecular modeling studies of unsymmetrical bis-alkylene bis-quinolinium cyclophanes and xylylene-alkylene bis-quinolinium cyclophanes is described. Two important structural features of the pharmacophore for SKCa channel blockade have been identified. These are (i) an optimum distance of ca. 5.8 Angstrom between the centroids of the pyridinium rings of the two quinolinium groups and (ii) a preference for conformations having the quinolinium groups in a synperiplanar orientation. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.011

文献信息

• Bis-Quinolinium Cyclophanes:  8,14-Diaza-1,7(1,4)-diquinolinacyclotetradecaphane (UCL 1848), a Highly Potent and Selective, Nonpeptidic Blocker of the Apamin-Sensitive Ca²⁺-Activated K⁺ Channel
  作者：Jian-Qing Chen、Dimitrios Galanakis、C. Robin Ganellin、Philip M. Dunn、Donald H. Jenkinson

  DOI：10.1021/jm000904v

  日期：2000.9.1