8-(3,4-Dimethoxy-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione | 93214-85-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 8-(3,4-Dimethoxy-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
• 英文别名: 8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
• CAS: 93214-85-8
• 化学式: C₁₅H₁₆N₄O₄
• 分子量: 316.316
• InChiKey: VIFIHMAHYFKXSU-UHFFFAOYSA-N

物化性质

• 沸点：
  561.2±60.0 °C(Predicted)
• 密度：
  1.339±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  87.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  5,6-二氨基-1,3-二甲基脲嘧啶 在 吡啶 、 三氯化铝 、 phosphorus pentoxide 作用下， 以 吡啶 、 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 8-(3,4-Dimethoxy-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
  参考文献：
  名称：

  Synthesis and in vitro bronchospasmolytic activity of 8-aryl, heteroaryl or arylalkyl theophyllines

  摘要：

  Twenty-four 8-aryl- or 8-heteroaryl-substituted theophyllines have been synthesized. The substituents are aromatic rings and heterocycles likely to induce an antiallergic effect or a spasmolytic activity. In vitro evaluation of the bronchospasm caused by acetylcholine or histamine shows an interesting activity for half of the compounds. Among them, the furanic IIIs and 2-chlorophenyl IIIi derivatives are, for instance, four times more active than theophylline.

  DOI：

  10.1016/0223-5234(96)88233-x

文献信息

• HAMILTON, H. W.;ORTWINE, D. F.;WORTH, D. F.;BADGER, E. BRISTOL, J. A.;BRU+, J. MED. CHEM., 1985, 28, N 8, 1071-1079
  作者：HAMILTON, H. W.、ORTWINE, D. F.、WORTH, D. F.、BADGER, E. BRISTOL, J. A.、BRU+

  DOI：——

  日期：——
• Synthesis and in vitro bronchospasmolytic activity of 8-aryl, heteroaryl or arylalkyl theophyllines
  作者：G Baziard-Mouysset、A Rached、S Younes、C Tournaire、JL Stigliani、M Payard、JC Yavo、C Advenier

  DOI：10.1016/0223-5234(96)88233-x

  日期：1995.1

  Twenty-four 8-aryl- or 8-heteroaryl-substituted theophyllines have been synthesized. The substituents are aromatic rings and heterocycles likely to induce an antiallergic effect or a spasmolytic activity. In vitro evaluation of the bronchospasm caused by acetylcholine or histamine shows an interesting activity for half of the compounds. Among them, the furanic IIIs and 2-chlorophenyl IIIi derivatives are, for instance, four times more active than theophylline.