8-<3,4-Methylendioxy-phenyl>theophyllin | 20886-69-5

• 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-Methylendioxy-phenyl>theophyllin
• 英文别名: 8-benzo[1,3]dioxol-5-yl-1,3-dimethyl-3,7(9)-dihydro-purine-2,6-dione；8-(1,3-Benzodioxol-5-yl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione；8-(1,3-benzodioxol-5-yl)-1,3-dimethyl-7H-purine-2,6-dione
• CAS: 20886-69-5
• 化学式: C₁₄H₁₂N₄O₄
• 分子量: 300.274
• InChiKey: JNBYKYZMRINSLS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 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-Methylendioxy-phenyl>theophyllin
  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

• YONEDA F.; MATSUMOTO S.; HIGUCHI M., D1-J. CHEM. SOC. CHEM. COMMUNS <CCOM-A8>, 1975, NO 5, 146-147
  作者：YONEDA F.、 MATSUMOTO S.、 HIGUCHI M.

  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.