6-hydroxy-1-phenyl-2-propylsulfanylpyrimidin-4-one

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 6-hydroxy-1-phenyl-2-propylsulfanylpyrimidin-4-one
• 化学式: C₁₃H₁₄N₂O₂S
• 分子量: 262.332
• InChiKey: RMPJZAQZQAWYSZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.44
• 重原子数：
  18.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  55.12
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  苯基硫脲 在 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.5h， 生成 6-hydroxy-1-phenyl-2-propylsulfanylpyrimidin-4-one
  参考文献：
  名称：

  Discovery and SAR of aryl hydroxy pyrimidinones as potent small molecule agonists of the GPCR APJ

  摘要：

  This article describes the discovery of aryl hydroxy pyrimidinones and the medicinal chemistry efforts to optimize this chemotype for potent APJ agonism. APJ is a G-protein coupled receptor whose natural agonist peptide, apelin, displays hemodynamic improvement in the cardiac function of heart failure patients. A high throughput screen was undertaken to identify small molecule hits that could be optimized to mimic the apelin in vitro response. A potent and low molecular weight aryl hydroxy pyrimidinone analog 30 was identified through optimization of an HTS hit and medicinal chemistry efforts to improve its properties.

  DOI：

  10.1016/j.bmcl.2020.126955