2-(benzylthio)-5-methyl-7-(4-methylphenyl)-N-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide | 536984-53-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并嘧啶类
• 英文名称: 2-(benzylthio)-5-methyl-7-(4-methylphenyl)-N-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 英文别名: 2-(Benzylsulfanyl)-5-methyl-7-(4-methylphenyl)-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide；2-benzylsulfanyl-5-methyl-7-(4-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• CAS: 536984-53-9
• 化学式: C₂₇H₂₅N₅OS
• 分子量: 467.594
• InChiKey: NFDDHYRFPLIFLL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  34
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  97.1
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-(benzylthio)-7-hydroxy-7-methyl-5-(4-methylphenyl)-N-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以82%的产率得到2-(benzylthio)-5-methyl-7-(4-methylphenyl)-N-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
  参考文献：
  名称：

  Switchable selectivity in multicomponent heterocyclizations of acetoacetamides, aldehydes, and 3-amino-1,2,4-triazoles/5-aminopyrazoles

  摘要：

  Multicomponent heterocyclizations of 3-amino-1,2,4-triazoles/5-aminopyrazoles with acetoacetamides and aromatic aldehydes were studied in detail using conventional thermal heating, ultrasonication, and microwave irradiation. Several different synthetic pathways for these cyclocondensations occurring under either kinetic or thermodynamic control were established depending on the temperature regime and building block selection. The experimental data obtained and the procedures developed allow tuning selectivity of the multicomponent reactions studied. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.09.138