2-amino-3,5-diethyl-6-methyl-4(3H)-pyrimidinone

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2-amino-3,5-diethyl-6-methyl-4(3H)-pyrimidinone
• 英文别名: 2-Amino-3,5-diethyl-6-methylpyrimidin-4-one
• 化学式: C₉H₁₅N₃O
• 分子量: 181.238
• InChiKey: BKIGMBKKKHQCGW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  58.7
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2-乙基乙酰乙酸乙酯 、 guanidinoethane sulfate 在 sodium butanolate 作用下， 以 正丁醇 为溶剂， 反应 12.0h， 以27%的产率得到2-amino-3,5-diethyl-6-methyl-4(3H)-pyrimidinone
  参考文献：
  名称：

  3-Ethyl-6-methyl-isocytosines: Synthesis and Solid State Structural Analysis

  摘要：

  The syntheses and solid state structures of 3-ethyl-6-methyl-5-alkyl-isocytosines (alkyl=H, Me, Et, n-Pr, n-Bu) are presented. These heterocycles consistently self-assemble into N-H ... N hydrogen-bonded dimers, which further associate by N-H ... O=C interactions, or N-H ... O-H ... O=C hydrogen bonds involving water of crystallization, generating extended supramolecular networks. Crystal packing analysis indicates that although hydrogen bonding is the primary intermolecular interaction in these molecular crystals, the dispersion forces may play a decisive role in determining their final three-dimensional arrangements. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(00)00288-x

文献信息

• 3-Ethyl-6-methyl-isocytosines: Synthesis and Solid State Structural Analysis
  作者：Radu Custelcean、Liliana Craciun

  DOI：10.1016/s0040-4020(00)00288-x

  日期：2000.7

  The syntheses and solid state structures of 3-ethyl-6-methyl-5-alkyl-isocytosines (alkyl=H, Me, Et, n-Pr, n-Bu) are presented. These heterocycles consistently self-assemble into N-H ... N hydrogen-bonded dimers, which further associate by N-H ... O=C interactions, or N-H ... O-H ... O=C hydrogen bonds involving water of crystallization, generating extended supramolecular networks. Crystal packing analysis indicates that although hydrogen bonding is the primary intermolecular interaction in these molecular crystals, the dispersion forces may play a decisive role in determining their final three-dimensional arrangements. (C) 2000 Elsevier Science Ltd. All rights reserved.