7-((1H-benzo[d]imidazol-2-yl)diazenyl)-1,3,6,8-tetramethyl-1,5-dihydro-2H-pyrimido[4,5-b][1,4]diazepine-2,4(3H)-dione | 1427002-65-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 7-((1H-benzo[d]imidazol-2-yl)diazenyl)-1,3,6,8-tetramethyl-1,5-dihydro-2H-pyrimido[4,5-b][1,4]diazepine-2,4(3H)-dione
• CAS: 1427002-65-0
• 化学式: C₁₈H₁₈N₈O₂
• 分子量: 378.393
• InChiKey: PQILSUTXJRKLNX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.49
• 重原子数：
  28.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  121.79
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  7-((1H-benzo[d]imidazol-2-yl)diazenyl)-1,3,6,8-tetramethyl-1,5-dihydro-2H-pyrimido[4,5-b][1,4]diazepine-2,4(3H)-dione 、 氯乙酰氯 在 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate 作用下， 反应 1.0h， 生成 7-((1-(2-chloroacetyl)-1H-benzo[d]imidazol-2-yl)diazenyl)-1,3,6,8-tetramethyl-1,5-dihydro-2H-pyrimido[4,5-b][1,4]diazepine-2,4(3H)-dione
  参考文献：
  名称：

  Synthesis of some novel 7-(1H-benzimidazol-2-ylazo)-1,3-dimethyl-6,8-disubstituted-1,5-dihydro pyrimido[4,5-b] [1,4] diazepine-2,4-diones as potential antianxiety agents

  摘要：

  An efficient and mild method for the synthesis of some novel 7-(1H-benzimidazol-2-ylazo)-1,3-dimethyl-6,8-disubstituted-1H-pyrimido [4,5-b][1,4]diazepine-2,4-diones in water has been developed. This method is a good option to obtain the title compounds in quantitative yields in a simple and inexpensive manner. Further, the NH of the title compounds was replaced by various substituents in an ionic liquid, [bmim]PF6, a recyclable and environmentally benign solvent. The synthesized compounds were characterized by analytical and spectral (IR. H-1-NMR, C-13-NMR and FAB mass) data and have been screened for their anti-anxiety activity in mice.

  DOI：

  10.2298/jsc120409082s
• 作为产物：
  描述：

  乙酰丙酮 在 盐酸 、 氨 、 sodium nitrite 作用下， 以 水 为溶剂， 反应 1.5h， 生成 7-((1H-benzo[d]imidazol-2-yl)diazenyl)-1,3,6,8-tetramethyl-1,5-dihydro-2H-pyrimido[4,5-b][1,4]diazepine-2,4(3H)-dione
  参考文献：
  名称：

  Synthesis of some novel 7-(1H-benzimidazol-2-ylazo)-1,3-dimethyl-6,8-disubstituted-1,5-dihydro pyrimido[4,5-b] [1,4] diazepine-2,4-diones as potential antianxiety agents

  摘要：

  An efficient and mild method for the synthesis of some novel 7-(1H-benzimidazol-2-ylazo)-1,3-dimethyl-6,8-disubstituted-1H-pyrimido [4,5-b][1,4]diazepine-2,4-diones in water has been developed. This method is a good option to obtain the title compounds in quantitative yields in a simple and inexpensive manner. Further, the NH of the title compounds was replaced by various substituents in an ionic liquid, [bmim]PF6, a recyclable and environmentally benign solvent. The synthesized compounds were characterized by analytical and spectral (IR. H-1-NMR, C-13-NMR and FAB mass) data and have been screened for their anti-anxiety activity in mice.

  DOI：

  10.2298/jsc120409082s