1,4-dimethyl-7-methylamino-2-phenyl-4H-imidazo[4,5-d]imidazo[5,4-b]pyridine | 1134816-42-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,4-dimethyl-7-methylamino-2-phenyl-4H-imidazo[4,5-d]imidazo[5,4-b]pyridine
• 英文别名: N,5,12-trimethyl-4-phenyl-3,5,7,10,12-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1,3,6,8,10-pentaen-8-amine；N,5,12-trimethyl-4-phenyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
• CAS: 1134816-42-4
• 化学式: C₁₆H₁₆N₆
• 分子量: 292.343
• InChiKey: FUTLJNOGKQFKCL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  60.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  7-chloro-1,4-dimethyl-2-phenyl-4H-imidazo[4,5-d]imidazo[5,4-b]-pyridine 、 盐酸甲胺 在 N,N-二异丙基乙胺 作用下， 以 正丁醇 为溶剂， 反应 4.0h， 以18%的产率得到1,4-dimethyl-7-methylamino-2-phenyl-4H-imidazo[4,5-d]imidazo[5,4-b]pyridine
  参考文献：
  名称：

  Novel Tricyclic Inhibitors of IκB Kinase

  摘要：

  The design and synthesis of a novel series of oxazole-, thiazole-, and imidazole-based inhibitors of I kappa B kinase (IKK) are reported. Biological activity was improved compared to the pyrazolopurine lead, and the expedient synthesis of the new tricyclic systems allowed for efficient exploration of structure-activity relationships. This, combined with an iterative rat cassette dosing strategy, was used to identify compounds with improved pharmacokinetic (PK) profiles to advance for in vivo evaluation.

  DOI：

  10.1021/jm8015816