ethyl 6-(4-methylphenylamino)-3,4-diphenylpyrido[2',3':4,5]thieno[2,3-c]pyridazine-7-carboxylate

• 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 6-(4-methylphenylamino)-3,4-diphenylpyrido[2',3':4,5]thieno[2,3-c]pyridazine-7-carboxylate
• 英文别名: 3,4-Diphenyl-6-(4-methylanilino)-9-thia-1,2,5-triaza-9H-fluorene-7-carboxylic acid ethyl ester；ethyl 4-(4-methylanilino)-12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate
• 化学式: C₃₁H₂₄N₄O₂S
• 分子量: 516.623
• InChiKey: UKYXEDXBPTZJBW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.9
• 重原子数：
  38
• 可旋转键数：
  7
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  105
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  对甲苯异氰酸酯 、 6-(2-ethoxycarbonylvinyl)-3,4-diphenyl-5-[(triphenylphosphoraniliden)amino]thieno[2,3-c]pyridazine 以 甲苯 为溶剂， 反应 4.0h， 以59%的产率得到ethyl 6-(4-methylphenylamino)-3,4-diphenylpyrido[2',3':4,5]thieno[2,3-c]pyridazine-7-carboxylate
  参考文献：
  名称：

  Iminophosphoranes in heterocyclic chemistry. A simple one-pot synthesis of pyridothienopyridazines and pyrimidothienopyridazines

  摘要：

  Iminophosphoranes, 6-(2-ethoxycarbonylvinyl)-3,4-diphenyl-5-[(triphenylphosphoranylidene)amino]thieno[2,3-c]pyridazine la, 6-(2-cyanovinyl)-3,4-diphenyl-5-[(triphenylphosphoranylidene)amino]thieno [2,3-c]pyridazine Ib, and 6-(4-aryliminomethylene)-3,4-diphenyl-5-[(triphenylphosphoranylidene)amino]thieno[2,3-c] pyridazine 5a-c react with heterocumulenes such as iso(thio)cyanates, carbon dioxide and carbon disulfide to give directly the title compounds in an aza-Wittig/electrocyclic-ring closure process. The N-heteroaryliminophosphoranes 8a,b underwent an unusual pyridine ring closure under Vilsmeier conditions to form the pyridothienopyridazines 10a,b. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)00460-4