2-Chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepin-5-ylamine | 909018-64-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 2-Chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepin-5-ylamine
• CAS: 909018-64-0
• 化学式: C₁₈H₂₀ClN₅
• 分子量: 341.843
• InChiKey: WUPQERSOFRKHIF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.99
• 重原子数：
  24.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  48.1
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-Chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepin-5-ylamine 、 胡椒酸酰氯 在 三乙胺 作用下， 生成 Benzo[1,3]dioxole-5-carboxylic acid [2-chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepin-5-yl]-amide
  参考文献：
  名称：

  Modification of the clozapine structure by parallel synthesis

  摘要：

  A structure-activity study based on the core structure of clozapine 1b was accomplished by utilizing high-throughput synthesis. Several focused libraries were designed and synthesized to quickly develop SAR. The results indicate that by varying different regions of clozapine, both D-1-selective and D-2-selective compounds can be obtained. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.034
• 作为产物：
  描述：

  N-(O-氨基苯基)-5-氯邻氨基苯甲酸 在 四氯化钛 、 溶剂黄146 、 锌 、 亚硝酸异戊酯 作用下， 以 二氯甲烷 、 邻二甲苯 为溶剂， 生成 2-Chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepin-5-ylamine
  参考文献：
  名称：

  Modification of the clozapine structure by parallel synthesis

  摘要：

  A structure-activity study based on the core structure of clozapine 1b was accomplished by utilizing high-throughput synthesis. Several focused libraries were designed and synthesized to quickly develop SAR. The results indicate that by varying different regions of clozapine, both D-1-selective and D-2-selective compounds can be obtained. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.034