S-n-Propyl-N-phenylthiuronium | 76458-35-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: S-n-Propyl-N-phenylthiuronium
• 英文别名: propyl N'-phenylcarbamimidothioate
• CAS: 76458-35-0
• 化学式: C₁₀H₁₄N₂S
• 分子量: 194.301
• InChiKey: TVUXEYRSIIGDCN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  63.7
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  S-n-Propyl-N-phenylthiuronium 在 三乙胺 作用下， 以 二氯甲烷 、 正丁醇 为溶剂， 反应 1.0h， 生成 4-(3-Phenyl-2-propylsulfanyl-3H-imidazol-4-yl)-morpholine
  参考文献：
  名称：

  Meola, Stefania; Rivera, Elisabetta; Stradi, Riccardo, Journal of Heterocyclic Chemistry, 1980, vol. 17, p. 1041 - 1044

  摘要：

  DOI：
• 作为产物：
  描述：

  溴丙烷 、 苯基硫脲 以 N,N-二甲基甲酰胺 为溶剂， 反应 6.5h， 生成 S-n-Propyl-N-phenylthiuronium
  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

文献信息

• MEOLA S.; RIVERA E.; STRADI R.; GIOIA B., J. HETEROCYCL. CHEM., 1980, 17, NO 5, 1041-1044
  作者：MEOLA S.、 RIVERA E.、 STRADI R.、 GIOIA B.

  DOI：——

  日期：——
• Discovery and SAR of aryl hydroxy pyrimidinones as potent small molecule agonists of the GPCR APJ
  作者：Michael C. Myers、Donna M. Bilder、Cullen L. Cavallaro、Hannguang J. Chao、Shun Su、Neil T. Burford、Akbar Nayeem、Tao Wang、Mujing Yan、Robert A. Langish、Marta Dabros、Yi-Xin Li、Anne V. Rose、Kamelia Behnia、Joelle M. Onorato、Peter S. Gargalovic、Ruth R. Wexler、R. Michael Lawrence

  DOI：10.1016/j.bmcl.2020.126955

  日期：2020.4

  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.
• Meola, Stefania; Rivera, Elisabetta; Stradi, Riccardo, Journal of Heterocyclic Chemistry, 1980, vol. 17, p. 1041 - 1044
  作者：Meola, Stefania、Rivera, Elisabetta、Stradi, Riccardo、Gioia, Bruno

  DOI：——

  日期：——