5-(2-Methyl-2H-tetrazol-5-yl)-4-phenylmethanesulfonyl-2-thiophen-2-yl-pyrimidine | 212621-72-2

• 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: 5-(2-Methyl-2H-tetrazol-5-yl)-4-phenylmethanesulfonyl-2-thiophen-2-yl-pyrimidine
• CAS: 212621-72-2
• 化学式: C₁₇H₁₄N₆O₂S₂
• 分子量: 398.469
• InChiKey: GTVSKDVQVXHQDF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.37
• 重原子数：
  27.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  103.52
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  5-(2-Methyl-2H-tetrazol-5-yl)-4-phenylmethanesulfonyl-2-thiophen-2-yl-pyrimidine 在 肼 作用下， 生成 [5-(2-Methyl-2H-tetrazol-5-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-Hydroxy-2-thiophen-2-yl-pyrimidine-5-carboxylic acid ethyl ester 在 sodium hydroxide 、 氯化亚砜 、 sodium azide 、 草酰氯 、 氨 、 potassium carbonate 、 氯化铵 、 N,N-二甲基甲酰胺 、 间氯过氧苯甲酸 、 三氯氧磷 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 5-(2-Methyl-2H-tetrazol-5-yl)-4-phenylmethanesulfonyl-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