2-benzylsulfanyl-4-(cyclohexylmethyl)-5-methyl-1H-pyrimidin-6-one | 1268381-86-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-methyl-1H-pyrimidin-6-one
• CAS: 1268381-86-7
• 化学式: C₁₉H₂₄N₂OS
• 分子量: 328.478
• InChiKey: PJUJCKWAZFNWLS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  66.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  环己基乙酸 在 乙醇 、 sodium 、 potassium carbonate 、 三乙胺 、 magnesium chloride 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 0.5h， 生成 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-methyl-1H-pyrimidin-6-one
  参考文献：
  名称：

  Synthesis and biological evaluation of novel dihydro-aryl/alkylsulfanyl-cyclohexylmethyl-oxopyrimidines (S-DACOs) as high active anti-HIV agents

  摘要：

  A novel dihydro-aryl/alkylsulfanyl-cyclohexylmethyl-oxopyrimidines (S-DACOs) combinatory library was synthesized and evaluated with C8166 cells infected by the HIV-1(IIIB) in vitro, using Nevirapine (NVP) and Zidovudine (AZT) as positive control. The anti-HIV screening results revealed that C-6-cyclohexylmethyl substituted pyrimidinones possessed higher selective index than its 6-arylmethyl counterparts. Compounds 1g, 1c, 1e and 1b showed potent anti-HIV activities with EC50 values of 0.012, 0.025, 0.088 and 0.162 nM, respectively. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.003

文献信息

• Synthesis and biological evaluation of novel dihydro-aryl/alkylsulfanyl-cyclohexylmethyl-oxopyrimidines (S-DACOs) as high active anti-HIV agents
  作者：Yan-Ping He、Jin Long、Shui-Shuan Zhang、Cong Li、Christopher Cong Lai、Chun-Sheng Zhang、Da-Xiong Li、De-Hua Zhang、Hua Wang、Qing-Qing Cai、Yong-Tang Zheng

  DOI：10.1016/j.bmcl.2010.12.003

  日期：2011.1

  A novel dihydro-aryl/alkylsulfanyl-cyclohexylmethyl-oxopyrimidines (S-DACOs) combinatory library was synthesized and evaluated with C8166 cells infected by the HIV-1(IIIB) in vitro, using Nevirapine (NVP) and Zidovudine (AZT) as positive control. The anti-HIV screening results revealed that C-6-cyclohexylmethyl substituted pyrimidinones possessed higher selective index than its 6-arylmethyl counterparts. Compounds 1g, 1c, 1e and 1b showed potent anti-HIV activities with EC50 values of 0.012, 0.025, 0.088 and 0.162 nM, respectively. (C) 2010 Elsevier Ltd. All rights reserved.