2-(3-Aminopiperidin-1-yl)-3-but-2-ynyl-7-methyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one | 1042165-92-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 2-(3-Aminopiperidin-1-yl)-3-but-2-ynyl-7-methyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
• CAS: 1042165-92-3
• 化学式: C₂₆H₂₉N₇O
• 分子量: 455.563
• InChiKey: RWDXFOLMCJDTJZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  34
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  92.6
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  tert-butyl (1-(1-(but-2-yn-1-yl)-4-methyl-6-((3-methylisoquinolin-1-yl)methyl)-7-oxo-6,7-dihydro-1H-imidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl)carbamate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 2-(3-Aminopiperidin-1-yl)-3-but-2-ynyl-7-methyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
  参考文献：
  名称：

  3,5-Dihydro-imidazo[4,5-d]pyridazin-4-ones: A class of potent DPP-4 inhibitors

  摘要：

  Systematic variations of the xanthine scaffold in close analogs of development compound BI 1356 led to the class of 3,5-dihydro-imidazo[4,5-d]pyridazin-4-ones which provided, after substituent screening, a series of highly potent DPP-4 inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.075

文献信息

• New substituted imidazo-pyridinones and imidazo-pyridazinones, the preparation thereof and their use as pharmaceutical compositions
  申请人：Hauel Norbert

  公开号：US20050020574A1

  公开（公告）日：2005-01-27

  The present invention relates to substituted imidazo-pyridinones and imidazo-pyridazinones of general formula wherein R 1 to R 4 are defined as in claim 1, the tautomers, the stereoisomers, the mixtures thereof and the salts thereof, which have valuable pharmacological properties, particularly an inhibitory effect on the activity of the enzyme dipeptidylpeptidase-IV (DPP-IV).

  本发明涉及通式所示的取代咪唑吡啶酮和咪唑吡啶酮，其中R1至R4如权利要求书中所定义，它们的互变异构体、立体异构体、混合物及其盐，具有有价值的药理特性，特别是对酶二肽基肽酶-IV（DPP-IV）活性的抑制作用。
• US7109192B2
  申请人：——

  公开号：US7109192B2

  公开（公告）日：2006-09-19
• 3,5-Dihydro-imidazo[4,5-d]pyridazin-4-ones: A class of potent DPP-4 inhibitors
  作者：Matthias Eckhardt、Norbert Hauel、Frank Himmelsbach、Elke Langkopf、Herbert Nar、Michael Mark、Moh Tadayyon、Leo Thomas、Brian Guth、Ralf Lotz

  DOI：10.1016/j.bmcl.2008.04.075

  日期：2008.6

  Systematic variations of the xanthine scaffold in close analogs of development compound BI 1356 led to the class of 3,5-dihydro-imidazo[4,5-d]pyridazin-4-ones which provided, after substituent screening, a series of highly potent DPP-4 inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.