4-chloro-2-methylamino-6-(4-methylpiperazino)-5-phenylthiopyrimidine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-chloro-2-methylamino-6-(4-methylpiperazino)-5-phenylthiopyrimidine
• 英文别名: [4-Chloro-6-(4-methyl-piperazin-1-yl)-5-phenylsulfanyl-pyrimidin-2-yl]-methyl-amine；4-chloro-N-methyl-6-(4-methylpiperazin-1-yl)-5-phenylsulfanylpyrimidin-2-amine
• 化学式: C₁₆H₂₀ClN₅S
• 分子量: 349.887
• InChiKey: FXWLTAOMDAMINN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  69.6
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  甲基苯基亚砜 在 乙酸酐 、 溶剂黄146 、 2,3-二甲基苯胺 、 三氯氧磷 作用下， 以 乙醇 、 水 、 丁酮 为溶剂， 反应 31.0h， 生成 4-chloro-2-methylamino-6-(4-methylpiperazino)-5-phenylthiopyrimidine
  参考文献：
  名称：

  Conformational analysis of tandospirone in aqueous solution

  摘要：

  The significant contribution of folded conformation (2) of the anxiolytic tandospirone (1) in aqueous solution m;as verified by dynamic H-1 NMR. A structurally rigid mimic of 2 was designed and synthesized to evaluate the implication of 2 ton:ards neuroleptic receptor binding. The designed structures provided a new: rigid scaffold for dopamine D-4 ligands. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00167-6

文献信息

• NOVEL PYRIMIDINE DERIVATIVES EFFICACIOUS AS PSYCHOTROPIC DRUG AND PROCESS FOR THE PRODUCTION THEREOF
  申请人：SUMITOMO PHARMACEUTICALS COMPANY, LIMITED

  公开号：EP0826674A1

  公开（公告）日：1998-03-04

  A compound represented by the formula, or a pharmacologically acceptable salt thereof: wherein A1 is a halogen atom, a lower alkyl group, a cycloalkyl group, a substituted lower alkyl group or a substituted cycloalkyl group; B1 and B2, which may be the same or different, are hydrogen atoms, amino groups or substituted amino groups; X is a sulfur atom or an oxygen atom; and Y1, Y2, Y3, Y4 and Y5, which may be the same or different, are hydrogen atoms, halogen atoms, lower alkyl groups, cycloalkyl groups, lower alkenyl groups, lower alkynyl groups, aryl groups, heterocyclic groups, substituted lower alkyl groups, substituted cycloalkyl groups, substituted lower alkenyl groups, substituted lower alkynyl groups, substituted aryl groups, or substituted heterocyclic groups, interacts strongly with receptors of central nervous system, such as dopamine, serotonin and the like, is excellent in bioabsorbability, stability and the like, and hence is very useful as a psychotropic drug having reduced side effects.

  式所代表的化合物或其药理学上可接受的盐： 其中 A1 是卤素原子、低级烷基、环烷基、取代的低级烷基或取代的环烷基； B1 和 B2（可以相同或不同）是氢原子、氨基或取代的氨基； X 是硫原子或氧原子；以及 Y1、Y2、Y3、Y4 和 Y5（可以相同或不同）是氢原子、卤素原子、低级烷基、环烷基、低级烯基、低级炔基、芳基、杂环基、取代的低级烷基、取代的环烷基、取代的低级烯基取代的低级烷基、取代的低级炔基、取代的芳基或取代的杂环基，与中枢神经系统受体（如多巴胺、5-羟色胺等）有强烈的相互作用，具有良好的生物可吸收性、稳定性等特点，因此可用作副作用较小的精神药物。
• Conformational analysis of tandospirone in aqueous solution
  作者：Tamiki Nishimura、Jun-etsu Igarashi、Makoto Sunagawa

  DOI：10.1016/s0960-894x(01)00167-6

  日期：2001.5

  The significant contribution of folded conformation (2) of the anxiolytic tandospirone (1) in aqueous solution m;as verified by dynamic H-1 NMR. A structurally rigid mimic of 2 was designed and synthesized to evaluate the implication of 2 ton:ards neuroleptic receptor binding. The designed structures provided a new: rigid scaffold for dopamine D-4 ligands. (C) 2001 Elsevier Science Ltd. All rights reserved.