N-(5-chloropyridin-2-yl)-2-(4-(N-ethyl-N-methylcarbamimidoyl)benzamido)benzamide | 1159506-12-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-(5-chloropyridin-2-yl)-2-(4-(N-ethyl-N-methylcarbamimidoyl)benzamido)benzamide
• 英文别名: N-(5-chloropyridin-2-yl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
• CAS: 1159506-12-3
• 化学式: C₂₃H₂₂ClN₅O₂
• 分子量: 435.913
• InChiKey: LADPANBPFBHFFK-UHFFFAOYSA-N

物化性质

• 密度：
  1.27±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  31
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  98.2
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  N-乙基甲基胺 、 methyl 4-((2-((5-chloropyridin-2-yl)carbamoyl)phenyl)carbamoyl)benzimidothioate 在 溶剂黄146 作用下， 以 甲醇 为溶剂， 生成 N-(5-chloropyridin-2-yl)-2-(4-(N-ethyl-N-methylcarbamimidoyl)benzamido)benzamide
  参考文献：
  名称：

  Anthranilamide-based N,N-dialkylbenzamidines as potent and orally bioavailable factor Xa inhibitors: P4 SAR

  摘要：

  Anthranilamide-based benzamidine compound 4 and its N-substituted analogs were designed and examined as factor Xa inhibitors using substituted benzamidines as unconventional S4 binding element. A group of N,N-dialkylbenzamidines (11, 17 and 24) have been discovered as potent factor Xa inhibitors with strong anticoagulant activity and promising oral PK profiles. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.114

文献信息

• Anthranilamide-based N,N-dialkylbenzamidines as potent and orally bioavailable factor Xa inhibitors: P4 SAR
  作者：Penglie Zhang、Liang Bao、Jingmei Fan、Zhaozhong J. Jia、Uma Sinha、Paul W. Wong、Gary Park、Athiwat Hutchaleelaha、Robert M. Scarborough、Bing-Yan Zhu

  DOI：10.1016/j.bmcl.2009.02.114

  日期：2009.4

  Anthranilamide-based benzamidine compound 4 and its N-substituted analogs were designed and examined as factor Xa inhibitors using substituted benzamidines as unconventional S4 binding element. A group of N,N-dialkylbenzamidines (11, 17 and 24) have been discovered as potent factor Xa inhibitors with strong anticoagulant activity and promising oral PK profiles. (C) 2009 Elsevier Ltd. All rights reserved.