1,4-Bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,4-diazepane

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1,4-Bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,4-diazepane
• 化学式: C₂₅H₃₂N₆
• 分子量: 416.569
• InChiKey: KDOAVCHLHBJIOD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  55.3
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  高哌嗪 在 盐酸 、 乙醇 、 potassium carbonate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 104.0h， 生成 1,4-Bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,4-diazepane
  参考文献：
  名称：

  Antitumor and Anti-Pneumocystis Carinii Activities of Novel Bisbenzamidines

  摘要：

  Among a library of 17 bisbenzamidines connected with various linkers, compounds with a flexible pentanediamide (10) or hexanediamide (12) linker were the most potent derivatives against rat Pneumocystis carinii (IC50 values of 3 and 2 nM, respectively) and had the highest selectivity index ratios (GI(50) of human tumor cells/IC50 of rat P. carinii cells) of > 10(4). Seven compounds caused 50% growth inhibition (GI(50)) of tumor cells at concentrations of < 100 mu M while the remaining ten were not cytotoxic. DNA binding affinity (Delta T-m) of the tested compounds did not correlate with either their anti-P. carinii activity or cytotoxicity.

  DOI：

  10.1007/s00044-005-0130-2

文献信息

• N,N′-Bis[4-(N-alkylamidino)phenyl]homopiperazines as anti-Pneumocystis carinii agents
  作者：Tien L Huang、Bin Tao、Yvonne Quarshie、Sherry F Queener、Isaac O Donkor

  DOI：10.1016/s0960-894x(01)00541-8

  日期：2001.10

  The synthesis, anti-Pneumocystis carinii activity and DNA binding properties of eight new N,N'-bis[4-(N-alkylamidino)phenyl]homopiperazines are reported. Compounds 2 and 8 were the most potent and caused about 70% inhibition of Pneumocystis carinii growth in a cell culture model at 1 muM concentrations. (C) 2001 Elsevier Science Ltd. All rights reserved.
• Antitumor and Anti-Pneumocystis Carinii Activities of Novel Bisbenzamidines
  作者：Jean Jacques Vanden Eynde、Annie Mayence、Melissa T. Johnson、Tien L. Huang、Margaret S. Collins、Sandra Rebholz、Peter D. Walzer、Melanie T. Cushion、Isaac O. Donkor

  DOI：10.1007/s00044-005-0130-2

  日期：2005.4

  Among a library of 17 bisbenzamidines connected with various linkers, compounds with a flexible pentanediamide (10) or hexanediamide (12) linker were the most potent derivatives against rat Pneumocystis carinii (IC50 values of 3 and 2 nM, respectively) and had the highest selectivity index ratios (GI(50) of human tumor cells/IC50 of rat P. carinii cells) of > 10(4). Seven compounds caused 50% growth inhibition (GI(50)) of tumor cells at concentrations of < 100 mu M while the remaining ten were not cytotoxic. DNA binding affinity (Delta T-m) of the tested compounds did not correlate with either their anti-P. carinii activity or cytotoxicity.