6-isopropyl-2-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one | 944788-58-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: 6-isopropyl-2-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
• 英文别名: 2-phenyl-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• CAS: 944788-58-3
• 化学式: C₁₆H₁₉N₃O
• 分子量: 269.346
• InChiKey: GCJKTHKRYZWZKM-UHFFFAOYSA-N

物化性质

• 熔点：
  199-201 °C(Solv: ethyl acetate (141-78-6))
• 沸点：
  420.4±55.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  44.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  6-isopropyl-2-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one 、 3-丁炔-2-酮 以 甲醇 为溶剂， 以24%的产率得到6-acetyl-8-isopropyl-2-phenyl-5,8,9,10-tetrahydropyrimido[4,5-d]azocin-4(3H)-one
  参考文献：
  名称：

  2-Alkyl-4-oxohexahydropyrimido[4,5-d]- and -[5,4-d]azocines

  摘要：

  It has been established that 2-R-4-oxotetrahydropyrido[4,3-d]pyrimidines, under the action of activated alkynes in methanol, form a mixture of 2-R-4-oxohexahydropyrimido[4,5-d]azocines and products of decomposition of the tetrahydropyridine ring, the 2-R-5-methoxymethyl-4-oxo-6-vinylaminoethyl-pyrimidines. Tetrahydropyrido[3,4-d]pyrimidine, isomeric at the junction of the pyrimidine and tetrahydropyridine rings, forms only the corresponding pyrimido[5,4-d]azocine, the product of expansion, under the action of methyl propiolate.

  DOI：

  10.1007/s10593-011-0744-x
• 作为产物：
  描述：

  1-isopropyl-4-oxo-piperidine-3-carboxylic acid ethyl ester; hydrochloride 、 苯甲脒 在 potassium carbonate 作用下， 以 水 为溶剂， 反应 12.0h， 以58%的产率得到6-isopropyl-2-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
  参考文献：
  名称：

  2-Alkyl-4-oxohexahydropyrimido[4,5-d]- and -[5,4-d]azocines

  摘要：

  It has been established that 2-R-4-oxotetrahydropyrido[4,3-d]pyrimidines, under the action of activated alkynes in methanol, form a mixture of 2-R-4-oxohexahydropyrimido[4,5-d]azocines and products of decomposition of the tetrahydropyridine ring, the 2-R-5-methoxymethyl-4-oxo-6-vinylaminoethyl-pyrimidines. Tetrahydropyrido[3,4-d]pyrimidine, isomeric at the junction of the pyrimidine and tetrahydropyridine rings, forms only the corresponding pyrimido[5,4-d]azocine, the product of expansion, under the action of methyl propiolate.

  DOI：

  10.1007/s10593-011-0744-x

文献信息

• 2-Alkyl-4-oxohexahydropyrimido[4,5-d]- and -[5,4-d]azocines
  作者：L. G. Voskressensky、M. V. Ovcharov、T. N. Borisova、L. N. Kulikova、A. V. Listratova、R. S. Borisov、A. V. Varlamov

  DOI：10.1007/s10593-011-0744-x

  日期：2011.5

  It has been established that 2-R-4-oxotetrahydropyrido[4,3-d]pyrimidines, under the action of activated alkynes in methanol, form a mixture of 2-R-4-oxohexahydropyrimido[4,5-d]azocines and products of decomposition of the tetrahydropyridine ring, the 2-R-5-methoxymethyl-4-oxo-6-vinylaminoethyl-pyrimidines. Tetrahydropyrido[3,4-d]pyrimidine, isomeric at the junction of the pyrimidine and tetrahydropyridine rings, forms only the corresponding pyrimido[5,4-d]azocine, the product of expansion, under the action of methyl propiolate.