tert-butyl (1-(1-(but-2-yn-1-yl)-4-methyl-7-oxo-6,7-dihydro-1H-imidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl)carbamate | 1042165-75-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑二氮卓类
• 英文名称: tert-butyl (1-(1-(but-2-yn-1-yl)-4-methyl-7-oxo-6,7-dihydro-1H-imidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl)carbamate
• CAS: 1042165-75-2
• 化学式: C₂₀H₂₈N₆O₃
• 分子量: 400.481
• InChiKey: XSFZAYWMUGRTNJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.94
• 重原子数：
  29.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  105.14
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (1-(1-(but-2-yn-1-yl)-4-methyl-7-oxo-6,7-dihydro-1H-imidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl)carbamate 、 alkaline earth salt of/the/ methylsulfuric acid 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 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
  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
• 作为产物：
  描述：

  2-bromo-3-(2-butyn-1-yl)-7-methyl-3,5-dihydro-imidazo[4,5-d]pyridazin-4-one 、 t-butyl piperidin-3-ylcarbamate 在 sodium carbonate 作用下， 以 二甲基亚砜 为溶剂， 生成 tert-butyl (1-(1-(but-2-yn-1-yl)-4-methyl-7-oxo-6,7-dihydro-1H-imidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl)carbamate
  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