tert-butyl 2,4,6-trimethylpyrimidine-5-carboxylate | 544704-03-2

• 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: tert-butyl 2,4,6-trimethylpyrimidine-5-carboxylate
• CAS: 544704-03-2
• 化学式: C₁₂H₁₈N₂O₂
• 分子量: 222.287
• InChiKey: CSZXDGGDRFJWML-UHFFFAOYSA-N

物化性质

• 沸点：
  288.6±35.0 °C(Predicted)
• 密度：
  1.047±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.36
• 重原子数：
  16.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  52.08
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 2,4,6-trimethylpyrimidine-5-carboxylate 在 acidic solution 作用下， 生成 2,4,6-三甲基-5-嘧啶羧酸
  参考文献：
  名称：

  Piperazine-based CCR5 antagonists as HIV-1 inhibitors. III: synthesis, antiviral and pharmacokinetic profiles of symmetrical heteroaryl carboxamides

  摘要：

  The unsymmetrical nicotinamide-N-oxide moiety in compound I was replaced with symmetrical isonicotinamides as well as 4,6-dimethyl pyrimidine-5-carboxamides. Compound 16 from the latter set reduced the number of rotamers, improved potency of inhibiting UIV entry, slightly diminished the affinity for the muscarine receptors and showed very good oral absorption. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00918-6
• 作为产物：
  描述：

  tert-butyl 2-acetyl-3-oxobutanoate 在 sodium ethanolate 作用下， 以 乙醇 、 乙腈 为溶剂， 生成 tert-butyl 2,4,6-trimethylpyrimidine-5-carboxylate
  参考文献：
  名称：

  Piperazine-based CCR5 antagonists as HIV-1 inhibitors. III: synthesis, antiviral and pharmacokinetic profiles of symmetrical heteroaryl carboxamides

  摘要：

  The unsymmetrical nicotinamide-N-oxide moiety in compound I was replaced with symmetrical isonicotinamides as well as 4,6-dimethyl pyrimidine-5-carboxamides. Compound 16 from the latter set reduced the number of rotamers, improved potency of inhibiting UIV entry, slightly diminished the affinity for the muscarine receptors and showed very good oral absorption. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00918-6