3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4-(phenylaminomethylidene)-1H-pyrazol-5(4H)-one | 1343444-32-5

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4-(phenylaminomethylidene)-1H-pyrazol-5(4H)-one
• CAS: 1343444-32-5
• 化学式: C₁₇H₁₇N₅OS
• 分子量: 339.421
• InChiKey: ODDVGCUQXDXSOV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.23
• 重原子数：
  24.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  70.48
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4-(phenylaminomethylidene)-1H-pyrazol-5(4H)-one 在 ammonium hydroxide 作用下， 以 水 为溶剂， 反应 1.0h， 以82 mg的产率得到4-hydroxymethylidene-3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5(4H)-one
  参考文献：
  名称：

  1-(Pyrimidin-4-yl)pyrazol-5(4H)-one derivatives: II. Electrophilic substitution in 5-hydroxy-3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrazole

  摘要：

  Electrophilic substitution of hydrogen in bicyclic 5-hydroxy-3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrazole occurs exclusively at the C(4) atom of the five-membered heteroring. Unstable electrophilic substitution products are stabilized via addition of the second substrate molecule with formation of bridged adducts.

  DOI：

  10.1134/s1070363211080202
• 作为产物：
  描述：

  5-hydroxy-3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)pyrazole 、 原甲酸三乙酯 、 苯胺 反应 1.0h， 以47%的产率得到3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4-(phenylaminomethylidene)-1H-pyrazol-5(4H)-one
  参考文献：
  名称：

  1-(Pyrimidin-4-yl)pyrazol-5(4H)-one derivatives: II. Electrophilic substitution in 5-hydroxy-3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrazole

  摘要：

  Electrophilic substitution of hydrogen in bicyclic 5-hydroxy-3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrazole occurs exclusively at the C(4) atom of the five-membered heteroring. Unstable electrophilic substitution products are stabilized via addition of the second substrate molecule with formation of bridged adducts.

  DOI：

  10.1134/s1070363211080202