2,8-di(1-ethoxycarbonyl-2-oxopropylthio)-5-phenylpyrido[2,3-d:6,5-d']dipyrimidine-4,6(3H,7H)-dione | 749904-85-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2,8-di(1-ethoxycarbonyl-2-oxopropylthio)-5-phenylpyrido[2,3-d:6,5-d']dipyrimidine-4,6(3H,7H)-dione
• CAS: 749904-85-6
• 化学式: C₂₇H₂₅N₅O₈S₂
• 分子量: 611.656
• InChiKey: NSIZZVDRBJUHFR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.45
• 重原子数：
  42.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  191.13
• 氢给体数：
  2.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  2,8-di(1-ethoxycarbonyl-2-oxopropylthio)-5-phenylpyrido[2,3-d:6,5-d']dipyrimidine-4,6(3H,7H)-dione 在 sodium ethanolate 、 sodium acetate 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.5h， 生成 3,9-di(ethoxycarbonyl)-1,11-di(4-chlorophenyl)-6-phenylpyrido[2,3-f:6,5-f']di([1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one)
  参考文献：
  名称：

  Novel Pentaheterocycles. First General Synthesis Entry to Functionalized Derivatives of Pyrido[2,3-f:6,5-f?]di[1,2,4]triazolo[4,3-a] pyrimidin-5(1H)-ones

  摘要：

  Thirteen derivatives of the novel title ring system were synthesized via a two-step procedure that utilizes hydrazonoyl chlorides and pyridodipyrimidinones as starting materials. The mechanism and regiochemistry of the reactions studied are discussed and the compounds prepared were characterized by alternate synthesis, spectra (mass, IR, H-1 and C-13 NMR), and elemental analyses.

  DOI：

  10.1007/s00706-003-0113-2
• 作为产物：
  描述：

  2-氯乙酰乙酸乙酯 、 5-phenyl-1,3,7,9-tetrahydro-2,8-dithioxopyrido[2,3-d:6,5-d']dipyrimidine-4,6(1H,9H)-dione 在 氢氧化钾 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以72%的产率得到2,8-di(1-ethoxycarbonyl-2-oxopropylthio)-5-phenylpyrido[2,3-d:6,5-d']dipyrimidine-4,6(3H,7H)-dione
  参考文献：
  名称：

  Novel Pentaheterocycles. First General Synthesis Entry to Functionalized Derivatives of Pyrido[2,3-f:6,5-f?]di[1,2,4]triazolo[4,3-a] pyrimidin-5(1H)-ones

  摘要：

  Thirteen derivatives of the novel title ring system were synthesized via a two-step procedure that utilizes hydrazonoyl chlorides and pyridodipyrimidinones as starting materials. The mechanism and regiochemistry of the reactions studied are discussed and the compounds prepared were characterized by alternate synthesis, spectra (mass, IR, H-1 and C-13 NMR), and elemental analyses.

  DOI：

  10.1007/s00706-003-0113-2