4-[5-hydroxy-3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-4-ylimino]-3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5(4H)-one | 1343444-34-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 4-[5-hydroxy-3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-4-ylimino]-3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5(4H)-one
• CAS: 1343444-34-7
• 化学式: C₂₀H₂₁N₉O₂S₂
• 分子量: 483.578
• InChiKey: WOSVLSBQFNZZEC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.02
• 重原子数：
  33.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  134.64
• 氢给体数：
  1.0
• 氢受体数：
  12.0

反应信息

• 作为产物：
  描述：

  5-hydroxy-3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)pyrazole 在 溶剂黄146 、 sodium nitrite 作用下， 以 水 为溶剂， 反应 0.5h， 以18%的产率得到4-[5-hydroxy-3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-4-ylimino]-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