5-Methyl-2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7(1h)-one | 830338-71-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 5-Methyl-2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7(1h)-one
• 英文别名: 5-methyl-2-pyridin-3-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• CAS: 830338-71-1
• 化学式: C₁₁H₉N₅O
• mdl: MFCD06003857
• 分子量: 227.225
• InChiKey: RSZCHXFOGPIDEX-UHFFFAOYSA-N

物化性质

• 沸点：
  377.3±34.0 °C(Predicted)
• 密度：
  1.51±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  70
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-Methyl-2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7(1h)-one 在 硫酸 、 硝酸 作用下， 反应 0.75h， 生成
  参考文献：
  名称：

  6-Nitrotriazolo[1,5-a]pyrimidines as promising structures for pharmacotherapy of septic conditions

  摘要：

  Promising 6-nitro-1,2,4-triazolo[1,5-alpha]pyrimidine analogues, structural analogues of synthetic inhibitors of adenosine receptors, were sorted out on the basis of quantum-chemical calculations. The compounds were synthesized by nitration and chlorodeoxygenation reactions. The in vivo activity of 6-nitroheterocycles was studied and the affinity to adenosine receptor A(2A) was demonstrated in regard to septic conditions.

  DOI：

  10.1134/s1068162017040094
• 作为产物：
  描述：

  乙酰乙酸乙酯 、 5-(吡啶-3-基)-4H-1,2,4-三唑-3-胺 在 溶剂黄146 作用下， 生成 5-Methyl-2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7(1h)-one
  参考文献：
  名称：

  6-Nitrotriazolo[1,5-a]pyrimidines as promising structures for pharmacotherapy of septic conditions

  摘要：

  Promising 6-nitro-1,2,4-triazolo[1,5-alpha]pyrimidine analogues, structural analogues of synthetic inhibitors of adenosine receptors, were sorted out on the basis of quantum-chemical calculations. The compounds were synthesized by nitration and chlorodeoxygenation reactions. The in vivo activity of 6-nitroheterocycles was studied and the affinity to adenosine receptor A(2A) was demonstrated in regard to septic conditions.

  DOI：

  10.1134/s1068162017040094