2-trichloromethyl-3H-quinazoline-4-thione | 1429045-82-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 2-trichloromethyl-3H-quinazoline-4-thione
• 英文别名: 2-(trichloromethyl)-1H-quinazoline-4-thione
• CAS: 1429045-82-8
• 化学式: C₉H₅Cl₃N₂S
• 分子量: 279.577
• InChiKey: ACKYHXWFXRRCLB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  56.5
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2-trichloromethyl-3H-quinazoline-4-thione 、 2-氰基-4'-溴甲基联苯 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 以65%的产率得到2-[4-[[2-(Trichloromethyl)quinazolin-4-yl]sulfanylmethyl]phenyl]benzonitrile
  参考文献：
  名称：

  Synthesis and evaluation of quinazoline derivatives as phosphodiesterase 7 inhibitors

  摘要：

  The latest scientific findings concerning PDE7 and PDE4 inhibition suggest that selective small-molecule inhibitors of both enzymes could provide a novel approach to treat a variety of immunological diseases. In this context, we describe a new series of quinazoline derivatives from quinazolin-4-thiones which include a substituted biphenyl fragment. Some of these compounds show inhibitory potencies at sub-micromolar levels against the catalytic domain of PDE7. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.01.067
• 作为产物：
  描述：

  2-三氯甲基-4(3H)-喹唑啉酮 在 劳森试剂 作用下， 以 甲苯 为溶剂， 生成 2-trichloromethyl-3H-quinazoline-4-thione
  参考文献：
  名称：

  Synthesis and evaluation of quinazoline derivatives as phosphodiesterase 7 inhibitors

  摘要：

  The latest scientific findings concerning PDE7 and PDE4 inhibition suggest that selective small-molecule inhibitors of both enzymes could provide a novel approach to treat a variety of immunological diseases. In this context, we describe a new series of quinazoline derivatives from quinazolin-4-thiones which include a substituted biphenyl fragment. Some of these compounds show inhibitory potencies at sub-micromolar levels against the catalytic domain of PDE7. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.01.067