N-(5-Chloro-pyridin-2-yl)-5-(4-methyl-piperazin-1-yl)-2-nitro-benzamide | 679406-99-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: N-(5-Chloro-pyridin-2-yl)-5-(4-methyl-piperazin-1-yl)-2-nitro-benzamide
• 英文别名: N-(5-chloropyridin-2-yl)-5-(4-methylpiperazin-1-yl)-2-nitrobenzamide
• CAS: 679406-99-6
• 化学式: C₁₇H₁₈ClN₅O₃
• 分子量: 375.815
• InChiKey: DPZGEBKOTNHLBC-UHFFFAOYSA-N

物化性质

• 沸点：
  513.9±50.0 °C(Predicted)
• 密度：
  1.398±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.65
• 重原子数：
  26.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  91.61
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  N-(5-Chloro-pyridin-2-yl)-5-(4-methyl-piperazin-1-yl)-2-nitro-benzamide 在 吡啶 、 tin(ll) chloride 作用下， 以 二氯甲烷 、 乙酸乙酯 为溶剂， 反应 16.0h， 生成
  参考文献：
  名称：

  Design, synthesis, and SAR of anthranilamide-based factor Xa inhibitors incorporating substituted biphenyl P4 motifs

  摘要：

  Anthranilamides 4 and 5 were designed and synthesized as selective and orally bioavailable factor Xa inhibitors. Structural modifications aimed at lowering their lipophilicity were performed at the central phenyl ring and at the S4 binding biphenyl region by incorporating water solublizing substituents. The resulting compounds (e.g., 7, 8, 14, 30a, and 32b) are highly potent in vitro, and show improved activity in human plasma-based thrombin generation assay. (C) 2004 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2003.11.079
• 作为产物：
  描述：

  5-氟-2-硝基苯甲酸 在 吡啶 、 caesium carbonate 、 三氯氧磷 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.08h， 生成 N-(5-Chloro-pyridin-2-yl)-5-(4-methyl-piperazin-1-yl)-2-nitro-benzamide
  参考文献：
  名称：

  Design, synthesis, and SAR of anthranilamide-based factor Xa inhibitors incorporating substituted biphenyl P4 motifs

  摘要：

  Anthranilamides 4 and 5 were designed and synthesized as selective and orally bioavailable factor Xa inhibitors. Structural modifications aimed at lowering their lipophilicity were performed at the central phenyl ring and at the S4 binding biphenyl region by incorporating water solublizing substituents. The resulting compounds (e.g., 7, 8, 14, 30a, and 32b) are highly potent in vitro, and show improved activity in human plasma-based thrombin generation assay. (C) 2004 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2003.11.079