N-(6-amino-1-(2,4-dimethoxybenzyl)-2,4-dioxo-3-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)formamide | 1187960-60-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-(6-amino-1-(2,4-dimethoxybenzyl)-2,4-dioxo-3-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)formamide
• CAS: 1187960-60-6
• 化学式: C₁₇H₂₂N₄O₅
• 分子量: 362.385
• InChiKey: AUCFKFQWRVCUMA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.64
• 重原子数：
  26.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  117.58
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  N-(6-amino-1-(2,4-dimethoxybenzyl)-2,4-dioxo-3-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)formamide 在 sodium hydroxide 作用下， 以 水 为溶剂， 以2.7 g的产率得到3-(2,4-dimethoxybenzyl)-1-propylxanthine
  参考文献：
  名称：

  Synthesis of the Main Metabolite in Human Blood of the A₁ Adenosine Receptor Ligand [¹⁸F]CPFPX

  摘要：

  In human blood, the PET radiotracer [F-18]CPFPX (1) is metabolized to numerous metabolites, one (M1) being the most prominent in plasma 30 min p.i. Because the mass of injected tracer is <= 5 nmol, concentrations in plasma are too low to analyze. Human liver microsomes generate main metabolites having HPLC retention times identical to those in plasma. HPLC-MS tentatively identified M1 as 2. Synthesis of 2 and identical HPLC-MS spectra of 2 and M1 confirmed that assignment.

  DOI：

  10.1021/ol900169f
• 作为产物：
  描述：

  甲酸 、 5,6-diamino-1-(2,4-dimethoxybenzyl)-3-propyluracil 反应 2.0h， 生成 N-(6-amino-1-(2,4-dimethoxybenzyl)-2,4-dioxo-3-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)formamide
  参考文献：
  名称：

  Synthesis of the Main Metabolite in Human Blood of the A₁ Adenosine Receptor Ligand [¹⁸F]CPFPX

  摘要：

  In human blood, the PET radiotracer [F-18]CPFPX (1) is metabolized to numerous metabolites, one (M1) being the most prominent in plasma 30 min p.i. Because the mass of injected tracer is <= 5 nmol, concentrations in plasma are too low to analyze. Human liver microsomes generate main metabolites having HPLC retention times identical to those in plasma. HPLC-MS tentatively identified M1 as 2. Synthesis of 2 and identical HPLC-MS spectra of 2 and M1 confirmed that assignment.

  DOI：

  10.1021/ol900169f