6-[3-[4-(2,3-Dichlorophenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione | 1352389-30-0

• 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: 6-[3-[4-(2,3-Dichlorophenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
• 英文别名: 6-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
• CAS: 1352389-30-0
• 化学式: C₂₃H₂₇Cl₂N₇O₂
• 分子量: 504.419
• InChiKey: VGPHQKKMYRPYAA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  34
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  69.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  7-acetonyl-8-bromotheophylline 、 1-(2,3-二氯苯基)哌嗪 以 乙二醇甲醚 为溶剂， 生成 6-[3-[4-(2,3-Dichlorophenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
  参考文献：
  名称：

  Serotonin transporter activity of imidazolidine-2,4-dione and imidazo[2,1-f]purine-2,4-dione derivatives in aspect of their acid–base properties

  摘要：

  Affinities of arylpiperazinylalkyl derivatives of imidazo[2,1-f]purine-2,4-dione and imidazolidine-2,4-dione for serotonin transporter and their acid-base properties were evaluated. The dissociation constant (pK (a)) of compounds 1-22 were determinated by potentiometric titration and calculated using pKalc 3.1 module of the Pallas system. The data from experimental methods and computational calculations were compared and suitable conclusions were reached.

  DOI：

  10.1007/s00044-011-9883-y

文献信息

• Serotonin transporter activity of imidazolidine-2,4-dione and imidazo[2,1-f]purine-2,4-dione derivatives in aspect of their acid–base properties
  作者：Agnieszka Zagórska、Anna Czopek、Maciej Pawłowski、Małgorzata Dybała、Agata Siwek、Gabriel Nowak

  DOI：10.1007/s00044-011-9883-y

  日期：2012.11

  Affinities of arylpiperazinylalkyl derivatives of imidazo[2,1-f]purine-2,4-dione and imidazolidine-2,4-dione for serotonin transporter and their acid-base properties were evaluated. The dissociation constant (pK (a)) of compounds 1-22 were determinated by potentiometric titration and calculated using pKalc 3.1 module of the Pallas system. The data from experimental methods and computational calculations were compared and suitable conclusions were reached.