N-(2-(3-(4-((diethylamino)methyl)benzyl)ureido)ethyl)-6-(2,2-diphenylethylamino)-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl)-9H-purine-2-carboxamide | 380221-72-7

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘌呤核苷
• 英文名称: N-(2-(3-(4-((diethylamino)methyl)benzyl)ureido)ethyl)-6-(2,2-diphenylethylamino)-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl)-9H-purine-2-carboxamide
• 英文别名: N-[2-[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
• CAS: 380221-72-7
• 化学式: C₄₂H₅₂N₁₀O₆
• 分子量: 792.938
• InChiKey: HMOIJSGSYAMLFR-NQCLMKBNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  58
• 可旋转键数：
  18
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  208
• 氢给体数：
  7
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  N-(2-Aminoethyl)-6-[(2,2-diphenylethyl)amino]-9-{(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furanyl}-9H-purine-2-carboxamide 、 N-{4-[(diethylamino)methyl]benzyl}-1H-imidazole-1-carboxamide 以 异丙醇 、 甲苯 为溶剂， 生成 N-(2-(3-(4-((diethylamino)methyl)benzyl)ureido)ethyl)-6-(2,2-diphenylethylamino)-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl)-9H-purine-2-carboxamide
  参考文献：
  名称：

  SAR of a series of inhaled A2A agonists and comparison of inhaled pharmacokinetics in a preclinical model with clinical pharmacokinetic data

  摘要：

  COPD is a major cause of mortality in the western world. A(2A) agonists are postulated to reduce the lung inflammation that causes COPD. The cardiovascular effects of A(2A) agonists dictate that a compound needs to be delivered by inhalation to be therapeutically useful. The pharmacological and pharmacokinetic SAR of a series of inhaled A(2A) agonists is described leading through to human pharmacokinetic data for a clinical candidate. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.05.027