3-((N-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine-7-ylmethyl)-N-(2-(2-methyl-4-oxo-4H-furo[3,2-c]pyridin-5-yl)ethyl)amino)methyl)pyridine-2-carbonitrile | 1266560-81-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 3-((N-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine-7-ylmethyl)-N-(2-(2-methyl-4-oxo-4H-furo[3,2-c]pyridin-5-yl)ethyl)amino)methyl)pyridine-2-carbonitrile
• 英文别名: 3-({N-(1-Ethyl-3,3,5-trimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-7-ylmethyl)-N-[2-(2-methyl-4-oxo-4H-furo[3,2-c]pyridin-5-yl)ethyl]amino}methyl)pyridine-2-carbonitrile；3-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]pyridine-2-carbonitrile
• CAS: 1266560-81-9
• 化学式: C₃₂H₃₄N₆O₄
• 分子量: 566.66
• InChiKey: QKTJUTSZFDRSPJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  42
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  114
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  甲酸 、 3-((N-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine-7-ylmethyl)-N-(2-(2-methyl-4-oxo-4H-furo[3,2-c]pyridin-5-yl)ethyl)amino)methyl)pyridine-2-carbonitrile 在 Raney nickel 作用下， 反应 3.0h， 生成 N-(3-((N-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-7-ylmethyl)-N-(1-(2-methyl-4-oxo-4H-furo[3,2-c]pyridin-5-yl)ethyl)amino)methyl)pyridin-2-ylmethyl)formamide
  参考文献：
  名称：

  [EN] NITROGEN-CONTAINING COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF ATRIAL FIBRILLATION
  [FR] COMPOSÉ CONTENANT DE L'AZOTE ET COMPOSITION PHARMACEUTIQUE

  摘要：

  公开号：

  WO2011021726A3
• 作为产物：
  描述：

  zinc(II) cyanide 、 7-((N-(2-chloropyridin-3-ylmethyl)-N-(2-(2-methyl-4-oxo-4H-furo[3,2-c]pyridin-5-yl)ethyl)amino)methyl)-1-ethyl-3,3,5-trimethyl-1,5-dihydrobenzo[b][1,4]diazepine-2,4-dione 在 1,1'-双(二苯基膦)二茂铁 、 tris-(dibenzylideneacetone)dipalladium(0) 、 锌 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 3-((N-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine-7-ylmethyl)-N-(2-(2-methyl-4-oxo-4H-furo[3,2-c]pyridin-5-yl)ethyl)amino)methyl)pyridine-2-carbonitrile
  参考文献：
  名称：

  [EN] NITROGEN-CONTAINING COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF ATRIAL FIBRILLATION
  [FR] COMPOSÉ CONTENANT DE L'AZOTE ET COMPOSITION PHARMACEUTIQUE

  摘要：

  公开号：

  WO2011021726A3

文献信息

• NITROGEN-CONTAINING COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF ATRIAL FIBRILLATION
  申请人：Oshima Kunio

  公开号：US20120225866A1

  公开（公告）日：2012-09-06

  The present invention provides a novel diazepine compound that blocks the I Kur current or the Kv1.5 channel potently and more selectively than other K + channels. The present invention relates to a diazepine compound represented by General Formula (1) or a salt thereof, wherein R 1 , R 2 , R 3 , and R 4 are each independently hydrogen, lower alkyl, cyclo lower alkyl or lower alkoxy lower alkyl; R 2 and R 3 may be linked to form lower alkylene; A 1 is lower alkylene optionally substituted with one or more substituents selected from the group consisting of hydroxyl and oxo; Y 1 and Y 2 are each independently —N═ or —CH═; and R 5 is group represented by wherein R 6 and R 7 are each independently hydrogen or organic group; R 6 and R 7 may be linked to form a ring together with the neighboring group —X A —N—X B —; X A and X B are each independently a bond, lower alkylene, etc.

  本发明提供了一种新型的二氮杂环化合物，它可以有效地阻断IKur电流或Kv1.5通道，并比其他K+通道更具选择性。本发明涉及一种由通式（1）表示的二氮杂环化合物或其盐，其中R1、R2、R3和R4各自独立地表示氢、低碳基、环状低碳基或低烷氧基低碳基；R2和R3可以连接形成低碳烷基；A1是低碳烷基，可选地取代一个或多个羟基和氧代基；Y1和Y2各自独立地表示—N═或—CH═；R5是由下式表示的基：其中R6和R7各自独立地表示氢或有机基团；R6和R7可以与相邻的基团—XA—N—XB—一起形成环；XA和XB各自独立地表示键、低碳烷基等。
• Nitrogen-containing compounds and pharmaceutical compositions thereof for the treatment of atrial fibrillation
  申请人：Matsumura Shuuji

  公开号：US08822453B2

  公开（公告）日：2014-09-02

  The present invention provides a novel diazepine compound that blocks the IKur current or the Kv1.5 channel potently and more selectively than other K+ channels. The present invention relates to a diazepine compound represented by General Formula (1) or a salt thereof, wherein R1, R2, R3, and R4 are each independently hydrogen, lower alkyl, cyclo lower alkyl or lower alkoxy lower alkyl; R2 and R3 may be linked to form lower alkylene; A1 is lower alkylene optionally substituted with one or more substituents selected from the group consisting of hydroxyl and oxo; Y1 and Y2 are each independently —N═ or —CH═; and R5 is group represented by wherein R6 and R7 are each independently hydrogen or organic group; R6 and R7 may be linked to form a ring together with the neighboring group —XA—N—XB—; XA and XB are each independently a bond, lower alkylene, etc.

  本发明提供了一种新型二氮杂烷化合物，可比其他K+通道更有效地和更选择性地阻断IKur电流或Kv1.5通道。本发明涉及一种由通式（1）表示的二氮杂烷化合物或其盐，其中R1、R2、R3和R4各自独立地为氢、低碳基、环低碳基或低烷氧基低碳基；R2和R3可以连接形成低碳烷基；A1是低碳烷基，可选地取代一个或多个取代基，所述取代基选择自羟基和氧代基；Y1和Y2各自独立地为—N═或—CH═；以及R5是由以下式子表示的基：其中R6和R7各自独立地为氢或有机基团；R6和R7可以与相邻的基团—XA—N—XB—一起形成环；XA和XB各自独立地为键、低碳烷基等。
• US20140343278A1
  申请人：——

  公开号：——

  公开（公告）日：——
• US20140343277A1
  申请人：——

  公开号：——

  公开（公告）日：——
• US8822453B2
  申请人：——

  公开号：US8822453B2

  公开（公告）日：2014-09-02