1-(7-(2,6-dimethylbenzylamino)-1-ethyl-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)pyridin-2(1H)-one | 1201824-86-3

• 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: 1-(7-(2,6-dimethylbenzylamino)-1-ethyl-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)pyridin-2(1H)-one
• 英文别名: 1-[7-[(2,6-dimethylphenyl)methylamino]-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]pyridin-2-one
• CAS: 1201824-86-3
• 化学式: C₂₅H₂₈N₄O
• 分子量: 400.524
• InChiKey: JHGFMOUZDYZILF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  50.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  溴乙烷 、 1-(7-(2,6-dimethylbenzylamino)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)pyridin-2(1H)-one 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-(7-(2,6-dimethylbenzylamino)-1-ethyl-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)pyridin-2(1H)-one
  参考文献：
  名称：

  Evaluation of basic, heterocyclic ring systems as templates for use as potassium competitive acid blockers (pCABs)

  摘要：

  A variety of basic, heterocyclic templates has been reported as potassium-competitive, acid pump antagonists. Herein, we report a comparison of potencies of these templates and others to establish which offers the best start point for further systematic optimisation. Modifications were carried out to improve the developability profile of the more potent 1H-pyrrolo[2,3-c] pyridine template, affording molecules with improved overall in vitro characteristics versus the reported clinical candidate AR-H047108, and comparable to the clinically efficacious AZD-0865. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.002

文献信息

• Evaluation of basic, heterocyclic ring systems as templates for use as potassium competitive acid blockers (pCABs)
  作者：Terry Panchal、Nick Bailey、Mark Bamford、Emmanuel Demont、Richard Elliott、Irene Farre-Gutierrez、Neil Garton、Thomas Hayhow、Gail Hutley、Antoinette Naylor

  DOI：10.1016/j.bmcl.2009.07.002

  日期：2009.12

  A variety of basic, heterocyclic templates has been reported as potassium-competitive, acid pump antagonists. Herein, we report a comparison of potencies of these templates and others to establish which offers the best start point for further systematic optimisation. Modifications were carried out to improve the developability profile of the more potent 1H-pyrrolo[2,3-c] pyridine template, affording molecules with improved overall in vitro characteristics versus the reported clinical candidate AR-H047108, and comparable to the clinically efficacious AZD-0865. (C) 2009 Elsevier Ltd. All rights reserved.