| 245670-75-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• CAS: 245670-75-1
• 化学式: C₁₈H₂₀N₄O₃
• 分子量: 343.358
• InChiKey: FAMLIVWZCSKDKB-ITUOOPJQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.59
• 重原子数：
  25.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  85.58
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  N,N-二甲基甲酰胺 、 在 三氯氧磷 作用下， 反应 3.0h， 以80%的产率得到Ethyl 8-chloro-7-(1-chloro-1-deuterioethyl)-9-(dimethylaminomethylideneamino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
  参考文献：
  名称：

  A ring transformation of 6,7-dihydro-4H-pyrido[1,2-a]pyrimidin-4-ones

  摘要：

  Under the conditions of Vilsmeier-Haack formylation, nitrogen bridgehead ring systems containing a 6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one moiety (which can isomerize into a tautomeric 6,7-dihydro form under the reaction conditions) or a 6,7-dihydro-4H-pyrido[1,2-a]pyrimidin-4-one moiety undergo a ring transformation to afford the same nitrogen bridgehead nitrogen ring systems containing an unsaturated 4H-pyrido[1,2-a]pyrimidin-4-one moiety. Some details of the ring transformation were investigated by using deuterated and optically active derivatives. In the first step, a 7-dimethylaminomethylene-6,7-dihydro-4H-pyrido [1,2-a]pyrimidin-4-one species is formed, which is involved in the ring transformation. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00548-7
• 作为产物：
  描述：

  6-甲基-4-氧代-4H-吡啶并[1,2-a]嘧啶-3-羧酸乙酯 在 palladium on activated charcoal 氘 作用下， 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  A ring transformation of 6,7-dihydro-4H-pyrido[1,2-a]pyrimidin-4-ones

  摘要：

  Under the conditions of Vilsmeier-Haack formylation, nitrogen bridgehead ring systems containing a 6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one moiety (which can isomerize into a tautomeric 6,7-dihydro form under the reaction conditions) or a 6,7-dihydro-4H-pyrido[1,2-a]pyrimidin-4-one moiety undergo a ring transformation to afford the same nitrogen bridgehead nitrogen ring systems containing an unsaturated 4H-pyrido[1,2-a]pyrimidin-4-one moiety. Some details of the ring transformation were investigated by using deuterated and optically active derivatives. In the first step, a 7-dimethylaminomethylene-6,7-dihydro-4H-pyrido [1,2-a]pyrimidin-4-one species is formed, which is involved in the ring transformation. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00548-7