ethyl [(5-benzyl-2-carbamoyl-3-methyl-4-oxo-4,5-dihydrothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-8-yl)sulfanyl]acetate | 1400635-22-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并嘧啶类
• 英文名称: ethyl [(5-benzyl-2-carbamoyl-3-methyl-4-oxo-4,5-dihydrothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-8-yl)sulfanyl]acetate
• 英文别名: Ethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate
• CAS: 1400635-22-4
• 化学式: C₂₀H₁₉N₅O₄S₂
• 分子量: 457.534
• InChiKey: ISRUHZPZPADAPI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  31
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  174
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3-benzyl-2-hydrazino-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide 在 sodium acetate 、 potassium hydroxide 作用下， 以 乙醇 为溶剂， 反应 21.5h， 生成 ethyl [(5-benzyl-2-carbamoyl-3-methyl-4-oxo-4,5-dihydrothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-8-yl)sulfanyl]acetate
  参考文献：
  名称：

  Design, synthesis and biological evaluation of some novel thienopyrimidines and fused thienopyrimidines as anti-inflammatory agents

  摘要：

  Some new substituted thienopyrimidine derivatives comprising thioxo, thioalkyl and pyrazolyl derivatives as well as fused thienotriazolopyrimidine and thienopyrimidinotriazine ring systems were prepared from 3-benzyl-2-hydrazino-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide 4. The designed compounds were evaluated for their anti-inflammatory activity. Compounds 4, 9, 10 and 13 showed the highest anti-inflammatory effect compared with the reference drug diclofenac sodium. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.07.007