2-bromo-3-(2-butyn-1-yl)-5-[(4-cyano-isoquinolin-1-yl)methyl]-3,5-dihydroimidazo[4,5-d]pyridazine-4-one | 1018951-07-9

• 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-bromo-3-(2-butyn-1-yl)-5-[(4-cyano-isoquinolin-1-yl)methyl]-3,5-dihydroimidazo[4,5-d]pyridazine-4-one
• 英文别名: 1-[(2-Bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile
• CAS: 1018951-07-9
• 化学式: C₂₀H₁₃BrN₆O
• 分子量: 433.267
• InChiKey: NIWKJCIYJLFWBH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  87.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  高哌嗪 、 2-bromo-3-(2-butyn-1-yl)-5-[(4-cyano-isoquinolin-1-yl)methyl]-3,5-dihydroimidazo[4,5-d]pyridazine-4-one 以 二甲基亚砜 为溶剂， 以92%的产率得到2-([1,4]diazepan-1-yl)-3-(2-butyn-1-yl)-5-[(4-cyano-isoquinolin-1-yl)methyl]-3,5-dihydroimidazo[4,5-d]pyridazine-4-one
  参考文献：
  名称：

  Synthesis of 2-bromo-7-methyl-3,5-dihydro-imidazo[4,5-d]pyridazin-4-one and 3-alkyl-2-bromo-3,5-dihydro-imidazo[4,5-d]pyridazin-4-one and their selective elaboration

  摘要：

  Two synthetic routes to the versatile 3,5-dihydro-imidazo[4,5-d]pyridazin-4-ones 2 and 5 have been developed that allow the production of multigram quantities without the need of any chromatographic purification. Broad and selective elaboration of the heteroaromatic scaffolds has also been accomplished. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.01.102
• 作为产物：
  描述：

  2-bromo-3-(2-butyn-1-yl)-3,5-dihydro-imidazo[4,5-d]pyridazin-4-one 、 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， 以93%的产率得到2-bromo-3-(2-butyn-1-yl)-5-[(4-cyano-isoquinolin-1-yl)methyl]-3,5-dihydroimidazo[4,5-d]pyridazine-4-one
  参考文献：
  名称：

  Synthesis of 2-bromo-7-methyl-3,5-dihydro-imidazo[4,5-d]pyridazin-4-one and 3-alkyl-2-bromo-3,5-dihydro-imidazo[4,5-d]pyridazin-4-one and their selective elaboration

  摘要：

  Two synthetic routes to the versatile 3,5-dihydro-imidazo[4,5-d]pyridazin-4-ones 2 and 5 have been developed that allow the production of multigram quantities without the need of any chromatographic purification. Broad and selective elaboration of the heteroaromatic scaffolds has also been accomplished. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.01.102

文献信息

• US7217711B2
  申请人：——

  公开号：US7217711B2

  公开（公告）日：2007-05-15
• Synthesis of 2-bromo-7-methyl-3,5-dihydro-imidazo[4,5-d]pyridazin-4-one and 3-alkyl-2-bromo-3,5-dihydro-imidazo[4,5-d]pyridazin-4-one and their selective elaboration
  作者：Matthias Eckhardt、Norbert Hauel、Elke Langkopf、Frank Himmelsbach

  DOI：10.1016/j.tetlet.2008.01.102

  日期：2008.3

  Two synthetic routes to the versatile 3,5-dihydro-imidazo[4,5-d]pyridazin-4-ones 2 and 5 have been developed that allow the production of multigram quantities without the need of any chromatographic purification. Broad and selective elaboration of the heteroaromatic scaffolds has also been accomplished. (c) 2008 Elsevier Ltd. All rights reserved.