[4-(3-Cyano-5-methyl-benzoyl)-3-ethyl-5-isopropyl-2,6-dioxo-pyrimidin-1-yl]methyl isopropyl carbonate | 1099828-46-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [4-(3-Cyano-5-methyl-benzoyl)-3-ethyl-5-isopropyl-2,6-dioxo-pyrimidin-1-yl]methyl isopropyl carbonate
• 英文别名: [4-(3-cyano-5-methylbenzoyl)-3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl propan-2-yl carbonate
• CAS: 1099828-46-2
• 化学式: C₂₃H₂₇N₃O₆
• 分子量: 441.484
• InChiKey: XJXMTUKQDFKEEJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  32
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  117
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  ainuovirine 、 氯甲基碳酸异丙酯 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以92%的产率得到[4-(3-Cyano-5-methyl-benzoyl)-3-ethyl-5-isopropyl-2,6-dioxo-pyrimidin-1-yl]methyl isopropyl carbonate
  参考文献：
  名称：

  N1-Alkyl pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase

  摘要：

  A series of N1-alkyl pyrimidinediones were designed, synthesized and evaluated as HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs). Our efforts identified compound 10b, which represents the lead compound in this series with pharmacokinetics and antiviral potency that may support once-daily dosing. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.085

文献信息

• Novel HIV reverse transcriptase inhibitors
  申请人：He Gong-Xin

  公开号：US20090075939A1

  公开（公告）日：2009-03-19

  The invention is related to compounds of Formula (I): or a pharmaceutically acceptable salt, solvate, ester, and/or phosphonate thereof, compositions containing such compounds, and therapeutic methods that include the administration of such compounds.

  该发明涉及以下式子的化合物（I）：或其药学上可接受的盐，溶剂化物，酯和/或膦酸酯，含有这些化合物的组合物以及包括给予这些化合物的治疗方法。
• US8354421B2
  申请人：——

  公开号：US8354421B2

  公开（公告）日：2013-01-15
• [EN] NOVEL HIV REVERSE TRANSCRIPTASE INHIBITORS<br/>[FR] NOUVEAUX INHIBITEURS DE LA TRANSCRIPTASE INVERSE DE VIH
  申请人：GILEAD SCIENCES INC

  公开号：WO2009005693A1

  公开（公告）日：2009-01-08

  The invention is related to compounds of Formula (I); or a pharmaceutically acceptable salt, solvate, ester, and/or phosphonate thereof, compositions containing such compounds, and therapeutic methods that include the administration of such compounds.
• N1-Alkyl pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase
  作者：Michael L. Mitchell、Jong Chan Son、Hongyan Guo、Yun-A Im、Eun Jung Cho、Jianhong Wang、Jaclyn Hayes、Michael Wang、Amber Paul、Eric B. Lansdon、James M. Chen、Doris Graupe、Gerry Rhodes、Gong-Xin He、Romas Geleziunas、Lianhong Xu、Choung U. Kim

  DOI：10.1016/j.bmcl.2010.01.085

  日期：2010.3

  A series of N1-alkyl pyrimidinediones were designed, synthesized and evaluated as HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs). Our efforts identified compound 10b, which represents the lead compound in this series with pharmacokinetics and antiviral potency that may support once-daily dosing. (C) 2010 Elsevier Ltd. All rights reserved.