2-[1'-(4'-amino)butyl]amino-6-benzyl-5-methyl-4(3H)-pyrimidinone

• 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: 2-[1'-(4'-amino)butyl]amino-6-benzyl-5-methyl-4(3H)-pyrimidinone
• 英文别名: 2-(4-aminobutylamino)-4-benzyl-5-methyl-1H-pyrimidin-6-one
• 化学式: C₁₆H₂₂N₄O
• 分子量: 286.377
• InChiKey: YWDGNKQWKHCGOL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  21
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  79.5
• 氢给体数：
  3
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2-甲基-3-氧代-4-苯基丁酸乙酯 、 四亚甲基二胺 、 N,N'-bis-Boc-S-methyl-isothiourea 以26%的产率得到2-[1'-(4'-amino)butyl]amino-6-benzyl-5-methyl-4(3H)-pyrimidinone
  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

文献信息

• 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
  作者：Maurizio Botta、Federico Corelli、Giovanni Maga、Fabrizio Manetti、Michela Renzulli、Silvio Spadari

  DOI：10.1016/s0040-4020(01)00815-8

  日期：2001.9

  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.