1,9-diphenyl-2-methylamino-1,9-dihydro-6H-purin-6-one | 1132703-03-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,9-diphenyl-2-methylamino-1,9-dihydro-6H-purin-6-one
• 英文别名: 2-(Methylamino)-1,9-diphenylpurin-6-one
• CAS: 1132703-03-7
• 化学式: C₁₈H₁₅N₅O
• 分子量: 317.35
• InChiKey: IHNOBUFXIWQSDA-UHFFFAOYSA-N

物化性质

• 熔点：
  >300 °C(Solv: ethanol (64-17-5))
• 沸点：
  541.2±42.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  62.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  、 甲胺 在 sodium ethanolate 作用下， 以 二氯甲烷 、 乙醇 为溶剂， 生成 1,9-diphenyl-2-methylamino-1,9-dihydro-6H-purin-6-one
  参考文献：
  名称：

  Efficient synthesis and biological evaluation of 1,2,9-trisubstituted 1,9-dihydro-6H-purin-6-ones

  摘要：

  The carbodiimides 4, obtained from aza-Wittig reactions of iminophosphorane 3 with aromatic isocyanates, reacted with amines in the presence of a catalytic amount of RO Na+ to give the 1,2,9-trisubstituted 1,9-dihydro-6H-purin-6-ones 6 in good yields. Compound 6 exhibited cytotoxicity against various cancer cells. For example, compounds 6b showed the best inhibition activities against KB, HepG2 and OVCAR3 with IC50 9.5, 20.4 and 10.0 mu M. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.007

文献信息

• Efficient synthesis and biological evaluation of 1,2,9-trisubstituted 1,9-dihydro-6H-purin-6-ones
  作者：Nian-Yu Huang、Yong-Ju Liang、Ming-Wu Ding、Li-Wu Fu、Hong-Wu He

  DOI：10.1016/j.bmcl.2008.12.007

  日期：2009.2

  The carbodiimides 4, obtained from aza-Wittig reactions of iminophosphorane 3 with aromatic isocyanates, reacted with amines in the presence of a catalytic amount of RO Na+ to give the 1,2,9-trisubstituted 1,9-dihydro-6H-purin-6-ones 6 in good yields. Compound 6 exhibited cytotoxicity against various cancer cells. For example, compounds 6b showed the best inhibition activities against KB, HepG2 and OVCAR3 with IC50 9.5, 20.4 and 10.0 mu M. (C) 2008 Elsevier Ltd. All rights reserved.