1-Isoquinolin-5-yl-3-[2-(4-methoxyphenyl)ethyl]urea | 648420-18-2

• 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: 1-Isoquinolin-5-yl-3-[2-(4-methoxyphenyl)ethyl]urea
• CAS: 648420-18-2
• 化学式: C₁₉H₁₉N₃O₂
• 分子量: 321.379
• InChiKey: RUELGLDPNWWVTN-UHFFFAOYSA-N

物化性质

• 沸点：
  523.5±50.0 °C(Predicted)
• 密度：
  1.236±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  63.2
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  5-氨基异喹啉 在 碳酸氢钠 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 生成 1-Isoquinolin-5-yl-3-[2-(4-methoxyphenyl)ethyl]urea
  参考文献：
  名称：

  N-Isoquinolin-5-yl-N′-aralkyl-urea and -amide antagonists of human vanilloid receptor 1

  摘要：

  Starting from a low micromolar agonist lead identified by high-throughput screening, series of N-isoquinolin-5-yl-N'-aralkyl ureas and analogous amides were developed as potent antagonists of human vanilloid receptor 1 (VR1). The synthesis and structure-activity relationships (SAR) of the series are described. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.038

文献信息

• N-Isoquinolin-5-yl-N′-aralkyl-urea and -amide antagonists of human vanilloid receptor 1
  作者：Michele C. Jetter、Mark A. Youngman、James J. McNally、Sui-Po Zhang、Adrienne E. Dubin、Nadia Nasser、Scott L. Dax

  DOI：10.1016/j.bmcl.2004.04.038

  日期：2004.6

  Starting from a low micromolar agonist lead identified by high-throughput screening, series of N-isoquinolin-5-yl-N'-aralkyl ureas and analogous amides were developed as potent antagonists of human vanilloid receptor 1 (VR1). The synthesis and structure-activity relationships (SAR) of the series are described. (C) 2004 Elsevier Ltd. All rights reserved.