6-[(6-Benzyl-5-isopropyl-2,4-dioxo-pyrimidin-1-yl)methoxymethyl]-1-(2-hydroxyethyl)-4-oxo-quinoline-3-carboxylic acid | 1020068-91-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 6-[(6-Benzyl-5-isopropyl-2,4-dioxo-pyrimidin-1-yl)methoxymethyl]-1-(2-hydroxyethyl)-4-oxo-quinoline-3-carboxylic acid
• 英文别名: 6-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxymethyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
• CAS: 1020068-91-0
• 化学式: C₂₈H₂₉N₃O₇
• 分子量: 519.554
• InChiKey: NAWFMHRQWDCFEF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  38
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  137
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  C₃₂H₃₅N₃O₈ 在 sodium hydroxide 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 生成 6-[(6-Benzyl-5-isopropyl-2,4-dioxo-pyrimidin-1-yl)methoxymethyl]-1-(2-hydroxyethyl)-4-oxo-quinoline-3-carboxylic acid
  参考文献：
  名称：

  Synthesis of pyrimidine and quinolone conjugates as a scaffold for dual inhibitors of HIV reverse transcriptase and integrase

  摘要：

  A series of conjugates combining a pyrimidine and a quinolone moiety were designed and synthesized. The assay results show that these compounds demonstrate both anti-RT activity and anti-IN activity and therefore provide a useful scaffold for identifying inhibitors with balanced dual activities. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2008.01.025