1-(2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)-2,2-dimethylpropan-1-one | 1185288-96-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并吡啶类
• 英文名称: 1-(2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)-2,2-dimethylpropan-1-one
• 英文别名: 1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
• CAS: 1185288-96-3
• 化学式: C₁₉H₃₁N₃O
• 分子量: 317.475
• InChiKey: VTKYOJIFMIOFSP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  38.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2-Tert-butyl-1-(cyclopropylmethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine 、 三甲基乙酸 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基乙酰胺 为溶剂， 反应 16.0h， 生成 1-(2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)-2,2-dimethylpropan-1-one
  参考文献：
  名称：

  Rapid assessment of a novel series of selective CB2 agonists using parallel synthesis protocols: A Lipophilic Efficiency (LipE) analysis

  摘要：

  A series of libraries were designed using the 1-(cyclopropylmethyl)-2-alkyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c] pyridin-5-ium templates 2a-b, and Sulfonamide derivatives 11a-n proved to be potent agonists of the CB2 receptor. Analysis of the Lipophilic Efficiency (LipE) of potent compounds provided new insight for the design of potent, metabolically stable CB2 agonists. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.05.062