9,10-Diethyl-7-methylpyridazino<2,3-a>perimidin-12-ium mesitylenesulfonate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类 - 二氮杂萘
• 英文名称: 9,10-Diethyl-7-methylpyridazino<2,3-a>perimidin-12-ium mesitylenesulfonate
• 英文别名: 9,10-Diethyl-7-methylpyridazino[1,6-a]perimidin-12-ium;2,4,6-trimethylbenzenesulfonate
• 化学式: C₉H₁₁O₃S*C₁₉H₂₀N₃
• 分子量: 489.638
• InChiKey: YDUULQVPNKIUOU-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  5.23
• 重原子数：
  35
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  85.6
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3,4-己二酮 、 1,2-dimethyl-3-aminoperimidinium mesitylenesulfonate 在 三乙胺 作用下， 以 乙醇 为溶剂， 反应 20.0h， 以60%的产率得到9,10-Diethyl-7-methylpyridazino<2,3-a>perimidin-12-ium mesitylenesulfonate
  参考文献：
  名称：

  Synthesis of Fused Perimidinium Derivatives and Investigation of Their Structure by ab Initio Calculations

  摘要：

  A series of perimidinium salts have been prepared by N-alkylation and N-amination methods. These salts were condensed with 1,2-dicarbonyl compounds and quinones (Westphal condensation) to produce pyridazino[2,3-a]perimidinium and, in one case, pyrido[2,3-a]perimidinium derivatives. Two of these heteroaromatic cations were studied by ab initio calculations at the SCF (self-consistent field) level using different basis sets. From Mulliken population analysis and geometrical considerations, it is predicted that the pyrrole-like nitrogen of the perimidinium moiety is lying out of the planarity, thus reducing the interaction with the fused pyridazinium ring.

  DOI：

  10.1021/jo00122a058

文献信息

• Synthesis of Fused Perimidinium Derivatives and Investigation of Their Structure by ab Initio Calculations
  作者：Inmaculada Santiesteban、Jorge G. Siro、Juan J. Vaquero、Jose L. Garcia-Navio、Julio Alvarez-Builla、Obis Castano、Jose L. Andres

  DOI：10.1021/jo00122a058

  日期：1995.9

  A series of perimidinium salts have been prepared by N-alkylation and N-amination methods. These salts were condensed with 1,2-dicarbonyl compounds and quinones (Westphal condensation) to produce pyridazino[2,3-a]perimidinium and, in one case, pyrido[2,3-a]perimidinium derivatives. Two of these heteroaromatic cations were studied by ab initio calculations at the SCF (self-consistent field) level using different basis sets. From Mulliken population analysis and geometrical considerations, it is predicted that the pyrrole-like nitrogen of the perimidinium moiety is lying out of the planarity, thus reducing the interaction with the fused pyridazinium ring.