1-chloro-5-dimethylamino-3-(4-bromophenyl)isoquinoline | 220631-14-1

• 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: 1-chloro-5-dimethylamino-3-(4-bromophenyl)isoquinoline
• CAS: 220631-14-1
• 化学式: C₁₇H₁₄BrClN₂
• 分子量: 361.669
• InChiKey: SXQZVISHJZEISH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.38
• 重原子数：
  21.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  16.13
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  N-甲基哌嗪 、 1-chloro-5-dimethylamino-3-(4-bromophenyl)isoquinoline 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 8.0h， 以66%的产率得到
  参考文献：
  名称：

  Synthesis and comparative molecular field analysis (CoMFA) of antitumor 3-arylisoquinoline derivatives

  摘要：

  In this study a series of 3-arylisoquinoline derivatives were synthesized and cytotoxicity against human melanoma tumor cell evaluated, and a three dimensional quantitative structure-activity relationship was investigated using the comparative molecular field analysis (CoMFA). The results suggested that the electrostatic, steric and hydrophobic factors of 3-arylisoquinolines were strongly correlated with the antitumor activity. Considerable predictive ability (cross-validated r(2) as high as 0.721) was obtained through CoMFA, (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)80019-9
• 作为产物：
  描述：

  3-dimethylamino-2-methyl-N,N-dimethylbenzamide 在 lithium diisopropyl amide 、 三氯氧磷 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 4.0h， 生成 1-chloro-5-dimethylamino-3-(4-bromophenyl)isoquinoline
  参考文献：
  名称：

  Synthesis and comparative molecular field analysis (CoMFA) of antitumor 3-arylisoquinoline derivatives

  摘要：

  In this study a series of 3-arylisoquinoline derivatives were synthesized and cytotoxicity against human melanoma tumor cell evaluated, and a three dimensional quantitative structure-activity relationship was investigated using the comparative molecular field analysis (CoMFA). The results suggested that the electrostatic, steric and hydrophobic factors of 3-arylisoquinolines were strongly correlated with the antitumor activity. Considerable predictive ability (cross-validated r(2) as high as 0.721) was obtained through CoMFA, (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)80019-9