6-benzyl-5-ethyl-2-[(thiophen-2-ylcarbonylmethyl)thio]pyrimidin-4(3H)-one | 951764-40-2

• 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-benzyl-5-ethyl-2-[(thiophen-2-ylcarbonylmethyl)thio]pyrimidin-4(3H)-one
• 英文别名: 6-Benzyl-5-ethyl-2-[(thiophen-2-ylcarbonylmethyl)thio]pyrimidin-4(3H)-one；4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one
• CAS: 951764-40-2
• 化学式: C₁₉H₁₈N₂O₂S₂
• 分子量: 370.496
• InChiKey: CMXCPYBMSNJSAK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  112
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  6-benzyl-5-ethyl-2-thiouracil 、 alkaline earth salt of/the/ methylsulfuric acid 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以57%的产率得到6-benzyl-5-ethyl-2-[(thiophen-2-ylcarbonylmethyl)thio]pyrimidin-4(3H)-one
  参考文献：
  名称：

  Synthesis and anti-HIV-1 activity of S-dihydro(alkyloxy)benzyloxypyrimidine derivatives

  摘要：

  Several 2-heteroaryl-, 2-heteroarylcarbonylmethyl-, 2-arylcarbonylmethyl, and 2-arylethyl derivatives of S-dihydro(alkyloxy)benzyloxypyrimidines have been synthesized and the anti-HIV activities of these compounds were tested in C8166 cell and against RT enzyme. It was found that some of these compounds showed good activity against HIV-1 (EC50 = 0.014-0.8 mu M) with low toxicity (CC50 value of 222-564 mu M) and high selectivity (SI value of 278-37743). The structure-activity relationships (SAR) of these compounds have also been discussed.

  DOI：

  10.1007/s00706-007-0834-8

文献信息

• Synthesis and anti-HIV-1 activity of S-dihydro(alkyloxy)benzyloxypyrimidine derivatives
  作者：Zhi-Kun Rao、Jing Long、Cong Li、Sui-Shuan Zhang、Mei He、Ling-Cheng Ou、Yong-Tang Zheng、Yan-Ping He

  DOI：10.1007/s00706-007-0834-8

  日期：2008.8

  Several 2-heteroaryl-, 2-heteroarylcarbonylmethyl-, 2-arylcarbonylmethyl, and 2-arylethyl derivatives of S-dihydro(alkyloxy)benzyloxypyrimidines have been synthesized and the anti-HIV activities of these compounds were tested in C8166 cell and against RT enzyme. It was found that some of these compounds showed good activity against HIV-1 (EC50 = 0.014-0.8 mu M) with low toxicity (CC50 value of 222-564 mu M) and high selectivity (SI value of 278-37743). The structure-activity relationships (SAR) of these compounds have also been discussed.