N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-4-chlorobenzamide | 166115-74-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-4-chlorobenzamide
• CAS: 166115-74-8
• 化学式: C₁₃H₁₃ClN₄O₃
• 分子量: 308.724
• InChiKey: YHIJQLWVSUVSHQ-UHFFFAOYSA-N

物化性质

• 密度：
  1.50±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  95.7
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-4-chlorobenzamide 在 三氯化铝 、 phosphorus pentoxide 作用下， 以 吡啶 为溶剂， 反应 4.0h， 以53%的产率得到8-(4-chloro-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
• 作为产物：
  描述：

  5,6-二氨基-1,3-二甲基脲嘧啶 、 4-氯苯甲酰氯 在 吡啶 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 以78%的产率得到N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-4-chlorobenzamide
  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

• [EN] FACTOR XA INHIBITORS<br/>[FR] INHIBITEURS DU FACTEUR XA
  申请人：DU PONT PHARM CO

  公开号：WO2002000651A2

  公开（公告）日：2002-01-03

  This invention relates generally to compounds of formula (Ia) or (Ia) (Ib) that are inhibitors of trypsin-like serine protease enzymes, especially factor Xa, pharmaceutical compositions containing the same, and methods of using the same as anticoagulant agents for treatment and prevention of thromboembolic disorders.