diethyl 2-(((4-(((6-benzyl-5-isopropyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy)methyl)phenyl)amino)methylene)malonate | 1020069-10-6

• 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: diethyl 2-(((4-(((6-benzyl-5-isopropyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy)methyl)phenyl)amino)methylene)malonate
• CAS: 1020069-10-6
• 化学式: C₃₀H₃₅N₃O₇
• 分子量: 549.624
• InChiKey: LASRRVFCJQTFMK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.85
• 重原子数：
  40.0
• 可旋转键数：
  13.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  128.72
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  diethyl 2-(((4-(((6-benzyl-5-isopropyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy)methyl)phenyl)amino)methylene)malonate 以 二苯醚 为溶剂， 反应 0.33h， 以50%的产率得到
  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
• 作为产物：
  描述：

  diethyl 2-(((4-((chloromethoxy)methyl)phenyl)amino)methylene)malonate 、 6-benzyl-5-isopropylpyrimidine-2,4(1H,3H)-dione 在 四丁基碘化铵 作用下， 反应 15.0h， 以82%的产率得到diethyl 2-(((4-(((6-benzyl-5-isopropyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy)methyl)phenyl)amino)methylene)malonate
  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