5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinic acid | 1310536-93-6

• 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: 5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinic acid
• 英文别名: 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid
• CAS: 1310536-93-6
• 化学式: C₁₇H₁₇ClN₄O₃
• 分子量: 360.8
• InChiKey: RWHIOKKBFATIMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  85.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinic acid 在 氯化亚砜 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 5.5h， 生成 4-(3-chloro-5-(diethylcarbamoyl)pyridin-2-yl)-N-phenylpiperazine-1-carboxamide
  参考文献：
  名称：

  A novel series of piperazinyl-pyridine ureas as antagonists of the purinergic P2Y12 receptor

  摘要：

  A novel series of P2Y(12) antagonists for development of drugs within the antiplatelet area is presented. The synthesis of the piperazinyl-pyridine urea derivatives and their structure-activity relationships (SAR) are described. Several compounds showed P2Y(12) antagonistic activities in the sub-micromolar range. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.03.088
• 作为产物：
  描述：

  5-氯-6-(哌嗪-1-基)烟酸乙酯 在 lithium hydroxide 作用下， 以 四氢呋喃 、 水 、 乙腈 为溶剂， 反应 38.0h， 生成 5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinic acid
  参考文献：
  名称：

  A novel series of piperazinyl-pyridine ureas as antagonists of the purinergic P2Y12 receptor

  摘要：

  A novel series of P2Y(12) antagonists for development of drugs within the antiplatelet area is presented. The synthesis of the piperazinyl-pyridine urea derivatives and their structure-activity relationships (SAR) are described. Several compounds showed P2Y(12) antagonistic activities in the sub-micromolar range. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.03.088