4-methyl-6-(phenyl-13C6)pyrimidin-2-amine | 1235797-02-0

• 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: 4-methyl-6-(phenyl-13C6)pyrimidin-2-amine
• CAS: 1235797-02-0
• 化学式: C₁₁H₁₁N₃
• 分子量: 191.162
• InChiKey: ZWHPURVKWJBWEF-QECZPQRCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.03
• 重原子数：
  14.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  51.8
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  (¹³C₆)phenylboronic acid 、 2-氨基-4-氯-6-甲基嘧啶 生成 4-methyl-6-(phenyl-13C6)pyrimidin-2-amine
  参考文献：
  名称：

  Labeled Ligand Displacement: Extending NMR-Based Screening of Protein Targets

  摘要：

  NMR spectroscopy has enjoyed widespreiad success as a method for screening protein targets, especially in the area of fragment-based drug discovery. However, current methods for NMR-based screening all suffer certain limitations. Two-dimensional methods like "SAR by NMR" require isotopically labeled protein and are limited to proteins less than about 50 kDa. For one-dimensional, ligand-based methods, results can be confounded by nonspecific compound binding, resonance overlap, or the need for a special NMR probe. We present here a ligand-based method that relies on the exchange broadening observed for a C-13-labeled molecule upon binding to a protein target (labeled ligand displacement). This method can be used to screen both individual compounds and mixtures and is free of the artifacts inherent in other ligand-based methods.

  DOI：

  10.1021/ml1000849