N'-[2-(4-氯苯基)喹啉-4-基]-N,N-二甲基乙烷-1,2-二胺 | 133671-47-3

• 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
• 中文名称: N'-[2-(4-氯苯基)喹啉-4-基]-N,N-二甲基乙烷-1,2-二胺
• 英文名称: N-[2-(dimethylamino)ethyl]-2-(4-chlorophenyl)quinolin-4-amine
• 英文别名: 1,2-Ethanediamine, N'-(2-(4-chlorophenyl)-4-quinolinyl)-N,N-dimethyl-；N-[2-(4-chlorophenyl)quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
• CAS: 133671-47-3
• 化学式: C₁₉H₂₀ClN₃
• 分子量: 325.841
• InChiKey: KJBCLIWQKOBNLG-UHFFFAOYSA-N

物化性质

• 熔点：
  135-137 °C
• 沸点：
  499.0±45.0 °C(Predicted)
• 密度：
  1.205±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  28.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  邻氨基三氟甲苯 在 正丁基锂 、 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 反应 11.08h， 生成 N'-[2-(4-氯苯基)喹啉-4-基]-N,N-二甲基乙烷-1,2-二胺
  参考文献：
  名称：

  Synthesis and quantitative structure-activity relationship analysis of 2-(aryl or heteroaryl)quinolin-4-amines, a new class of anti-HIV-1 agents

  摘要：

  Thirty-eight 2-(aryl or heteroaryl)quinolin-4-amines, N,N-disubstituted, N-monosubstituted, and without a substituent at the amino group have been synthesized with use of novel chemistries developed by us recently. Some of these derivatives show anti-HIV-1 activity at a concentration level of 1-mu-M and low cell toxicity in vitro. The most active and least toxic compounds are derivatives of 2-(3-pyridyl)quinoline. The results of the quantitative structure-activity relationship analyses, including several classical, linear regression correlations and a Free-Wilson approach, of de novo model, provide guidelines for the design of new active compounds of this class.

  DOI：

  10.1021/jm00109a031

文献信息

• STREKOWSKI, LUCJAN;MOKROSZ, JERZY L.;HONKAN, VIDYA A.;CZARNY, AGNIESZKA;C+, J. MED. CHEM., 34,(1991) N, C. 1739-1746
  作者：STREKOWSKI, LUCJAN、MOKROSZ, JERZY L.、HONKAN, VIDYA A.、CZARNY, AGNIESZKA、C+

  DOI：——

  日期：——
• Synthesis and quantitative structure-activity relationship analysis of 2-(aryl or heteroaryl)quinolin-4-amines, a new class of anti-HIV-1 agents
  作者：Lucjan Strekowski、Jerzy L. Mokrosz、Vidya A. Honkan、Agnieszka Czarny、Marek T. Cegla、Roman L. Wydra、Steven E. Patterson、Raymond F. Schinazi

  DOI：10.1021/jm00109a031

  日期：1991.5

  Thirty-eight 2-(aryl or heteroaryl)quinolin-4-amines, N,N-disubstituted, N-monosubstituted, and without a substituent at the amino group have been synthesized with use of novel chemistries developed by us recently. Some of these derivatives show anti-HIV-1 activity at a concentration level of 1-mu-M and low cell toxicity in vitro. The most active and least toxic compounds are derivatives of 2-(3-pyridyl)quinoline. The results of the quantitative structure-activity relationship analyses, including several classical, linear regression correlations and a Free-Wilson approach, of de novo model, provide guidelines for the design of new active compounds of this class.