4-Benzylsulfanyl-5-(4,5-dihydro-oxazol-2-yl)-2-thiophen-2-yl-pyrimidine | 212621-55-1

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 4-Benzylsulfanyl-5-(4,5-dihydro-oxazol-2-yl)-2-thiophen-2-yl-pyrimidine
• 英文别名: 2-(4-Benzylsulfanyl-2-thiophen-2-ylpyrimidin-5-yl)-4,5-dihydro-1,3-oxazole；2-(4-benzylsulfanyl-2-thiophen-2-ylpyrimidin-5-yl)-4,5-dihydro-1,3-oxazole
• CAS: 212621-55-1
• 化学式: C₁₈H₁₅N₃OS₂
• 分子量: 353.469
• InChiKey: KMKNQBDCTXPCOS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  101
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-Benzylsulfanyl-5-(4,5-dihydro-oxazol-2-yl)-2-thiophen-2-yl-pyrimidine 在 间氯过氧苯甲酸 、 肼 作用下， 生成 [5-(4,5-Dihydro-oxazol-2-yl)-2-thiophen-2-yl-pyrimidin-4-yl]-hydrazine
  参考文献：
  名称：

  Novel inhibitors of AP-1 and NF-κB mediated gene expression: structure–activity relationship studies of ethyl 4-[(3-Methyl-2,5-dioxo(3-pyrrolinyl))amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate

  摘要：

  In an effort to identify novel inhibitors of AP-1 and NF-kappa B mediated transcriptional activation, several analogues of ethyl 4-[(3-methyl-2,5-dioxo(3-pyrrolinyl))amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate (1) were synthesized and tested in two in vitro assays. The 2-(2'-thienyl) substituted compound (II) was identified as the most potent in this series. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00312-7
• 作为产物：
  描述：

  4-氯-2-(2-噻吩基)-5-嘧啶羧酸乙酯 在 sodium hydroxide 、 氯化亚砜 、 草酰氯 作用下， 以 四氢呋喃 、 氯仿 、 乙酸乙酯 为溶剂， 生成 4-Benzylsulfanyl-5-(4,5-dihydro-oxazol-2-yl)-2-thiophen-2-yl-pyrimidine
  参考文献：
  名称：

  Novel inhibitors of AP-1 and NF-κB mediated gene expression: structure–activity relationship studies of ethyl 4-[(3-Methyl-2,5-dioxo(3-pyrrolinyl))amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate

  摘要：

  In an effort to identify novel inhibitors of AP-1 and NF-kappa B mediated transcriptional activation, several analogues of ethyl 4-[(3-methyl-2,5-dioxo(3-pyrrolinyl))amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate (1) were synthesized and tested in two in vitro assays. The 2-(2'-thienyl) substituted compound (II) was identified as the most potent in this series. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00312-7