ethyl 5-amino-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate hydrochloride | 1228658-31-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: ethyl 5-amino-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate hydrochloride
• CAS: 1228658-31-8
• 化学式: C₁₆H₁₉N₃O₂*ClH
• 分子量: 321.807
• InChiKey: OHSFNILYBDNMDC-UHFFFAOYSA-N

物化性质

• 溶解度：
  DMSO: 100mg/mL

计算性质

• 辛醇/水分配系数(LogP)：
  3.0
• 重原子数：
  22.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  78.1
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  ethyl 5-amino-2-methyl-6,7,8,9-tetrahydrobenzo-[b][1,8]naphthyridine-3-carboxylate 在 盐酸 作用下， 以 乙醚 、 乙醇 为溶剂， 以5%的产率得到ethyl 5-amino-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate hydrochloride
  参考文献：
  名称：

  Molecular modelling, synthesis and acetylcholinesterase inhibition of ethyl 5-amino-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate

  摘要：

  In silico analysis of ethyl 5-amino-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate (2) predicts that this molecule should be successfully docked in the PAS, and easily accommodated in the CAS of AChE. The synthesis and the AChE/BuChE inhibition studies are reported, confirming that compound 2 is a potent and selective AChE inhibitor, and consequently, a new lead compound for further development into new dual CAS/PAS cholinergic agents for the treatment of Alzheimer's disease. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.010