ethyl 7-amino-4-(2,2-diamino-1-ethoxycarbonylvinyl)-5-methyl-2-methylsulfanylpyrido[4,3-d]-pyri-midine-8-carboxylate | 1447839-73-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: ethyl 7-amino-4-(2,2-diamino-1-ethoxycarbonylvinyl)-5-methyl-2-methylsulfanylpyrido[4,3-d]-pyri-midine-8-carboxylate
• CAS: 1447839-73-7
• 化学式: C₁₇H₂₂N₆O₄S
• 分子量: 406.465
• InChiKey: VFUCWPGAJWWSNL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.96
• 重原子数：
  28.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  169.33
• 氢给体数：
  3.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  ethyl 7-amino-4-(2,2-diamino-1-ethoxycarbonylvinyl)-5-methyl-2-methylsulfanylpyrido[4,3-d]-pyri-midine-8-carboxylate 在 苦味酸 作用下， 以 乙腈 为溶剂， 反应 0.5h， 以82%的产率得到diethyl 5,8-diamino-6a-methyl-2-methylsulfanyl-6a,7-dihydro-6H-1,3,6,7-tetraazaphenalene-4,9-dicarboxylate picrate
  参考文献：
  名称：

  Reaction of ethyl 3,3-diaminoacrylate with pyrimidine series o-chloro ketones. Synthesis of pyrido[4,3-d]pyrimidines and 6H-1,3,6,7-tetra-azaphenalenes

  摘要：

  Cyclocondensation of ethyl 3,3-diaminoacrylate with 5-acetyl-4-chloropyrimidines gave ortho- and peri-condensed heterocycles formed through substitution of the chlorine atom by the alpha-carbon atom of the enediamine and condensation of the amino group with the carbonyl or by addition of the amino group to the pyridine ring.

  DOI：

  10.1007/s10593-013-1269-2
• 作为产物：
  描述：

  1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethanone 以 N,N-二甲基甲酰胺 为溶剂， 反应 168.0h， 生成 ethyl 7-amino-4-(2,2-diamino-1-ethoxycarbonylvinyl)-5-methyl-2-methylsulfanylpyrido[4,3-d]-pyri-midine-8-carboxylate
  参考文献：
  名称：

  Reaction of ethyl 3,3-diaminoacrylate with pyrimidine series o-chloro ketones. Synthesis of pyrido[4,3-d]pyrimidines and 6H-1,3,6,7-tetra-azaphenalenes

  摘要：

  Cyclocondensation of ethyl 3,3-diaminoacrylate with 5-acetyl-4-chloropyrimidines gave ortho- and peri-condensed heterocycles formed through substitution of the chlorine atom by the alpha-carbon atom of the enediamine and condensation of the amino group with the carbonyl or by addition of the amino group to the pyridine ring.

  DOI：

  10.1007/s10593-013-1269-2