4-benzyl-2-butoxy-1H-pyrimidin-6-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 4-benzyl-2-butoxy-1H-pyrimidin-6-one
• 化学式: C₁₅H₁₈N₂O₂
• 分子量: 258.32
• InChiKey: ZQKSXLKFXYYXRV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  50.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-苯基乙酰乙酸乙酯 、 硫脲 、 正丁醇 在 polymer-bound 4-chlorobutyloxycarbonyl 、 sodium butanolate 作用下， 以 乙醇 为溶剂， 以99%的产率得到4-benzyl-2-butoxy-1H-pyrimidin-6-one
  参考文献：
  名称：

  Research on anti-HIV-1 agents. Part 2: Solid-phase synthesis, biological evaluation and molecular modeling studies of 2,5,6-trisubstituted-4(3H)-pyrimidinones targeting HIV-1 reverse transcriptase

  摘要：

  A small library of 2,6-disubstituted- and 2,5,6-trisubstituted-4(3H)-pyrimidinones has been synthesized by solid-phase synthesis starting from a modified Merrifield resin. The new pyrimidinones have been tested in vitro for their ability to inhibit HIV-1 RT in comparison with nevirapine. Interestingly, some of them showed moderate activity against recombinant RTs carrying mutations conferring resistance to TIBO/nevirapine. The possible mode of binding between Y188L mutant of RT and the new compounds has been studied through a molecular modeling approach. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)00815-8