ethyl 1-benzyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate | 112080-33-8

• 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: ethyl 1-benzyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• 英文别名: Ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• CAS: 112080-33-8
• 化学式: C₂₁H₂₁N₃O₅
• 分子量: 395.415
• InChiKey: OJPCRFRPTQZBNH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  105
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  ethyl (Z)-2-(3-nitrobenzylidene)-3-oxobutanoate 在 盐酸 、 碳酸氢钠 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 ethyl 1-benzyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
  参考文献：
  名称：

  O'Reilly, Brian C.; Atwal, Karnail S., Heterocycles, 1987, vol. 26, # 5, p. 1185 - 1188

  摘要：

  DOI：

文献信息

• Regioselective N1-alkylation of 3,4-dihydropyrimidine-2(1H)-ones: Screening of their biological activities against Ca2+-ATPase
  作者：Salil Putatunda、Srabasti Chakraborty、Swatilekha Ghosh、Pinki Nandi、Supriya Chakraborty、Parimal C. Sen、Arijit Chakraborty

  DOI：10.1016/j.ejmech.2012.04.043

  日期：2012.8

  A regioselective N1-alkylation of 3,4-dihydropyrimidin-2(1H)-ones using a very efficient mild base Cs2CO3 and alkyl halides at room temperature has been reported. The selectivity of this methodology is excellent and the yields of the alkylated products are very good. Furthermore inhibitory action of both the 3,4-dihydropyrimidin-2(1H)-ones and the N1-alkylated derivatives were tested on Ca2+-ATPase, which revealed that the parent compounds can act as Ca2+-ATPase inhibitors whereas the N1-alkylated derivatives are inefficient for this purpose. (C) 2012 Elsevier Masson SAS. All rights reserved.
• OREILLY, BRIAN C.;ATWAL, KARNAIL S., HETEROCYCLES, 26,(1987) N 5, 1185-1188
  作者：OREILLY, BRIAN C.、ATWAL, KARNAIL S.

  DOI：——

  日期：——
• O'Reilly, Brian C.; Atwal, Karnail S., Heterocycles, 1987, vol. 26, # 5, p. 1185 - 1188
  作者：O'Reilly, Brian C.、Atwal, Karnail S.

  DOI：——

  日期：——