9-benzyl-2-(4-methylphenyl)-7,9-dihydro-8H-purin-8-one | 1233851-71-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 9-benzyl-2-(4-methylphenyl)-7,9-dihydro-8H-purin-8-one
• 英文别名: MSB-A3；9-benzyl-2-(4-methylphenyl)-7H-purin-8-one
• CAS: 1233851-71-2
• 化学式: C₁₉H₁₆N₄O
• 分子量: 316.362
• InChiKey: RUSSMSXMTHFLEU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  58.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  N-(2-amino-1,2-dicyanovinyl)-N'-benzylurea 在 哌啶 、 硫酸 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 48.67h， 生成 9-benzyl-2-(4-methylphenyl)-7,9-dihydro-8H-purin-8-one
  参考文献：
  名称：

  从常见的2-氧代咪唑前体合成6-氰基和6-未取代的2-芳基-8-氧嘌呤

  摘要：

  由可商购的起始原料制备的二氨基马来腈的苄基脲在室温下与芳族醛反应。在碱性溶液中产物的分子内环化产生取代的2-氧代咪唑。在碱的存在下，经酸处理后，该化合物被证明是2-芳基-6-氰基-8-氧普尿烷的常见前体，对于2-芳基-6-未取代的-8-氧普尿烷是该化合物的常见前体。对这些简单而通用的反应的1 H NMR研究支持了该机制。

  DOI：

  10.1016/j.tet.2010.11.064

文献信息

• In silico directed chemical probing of the adenosine receptor family
  作者：Filipe M. Areias、Jose Brea、Elisabet Gregori-Puigjané、Magdi E.A. Zaki、M. Alice Carvalho、Eduardo Domínguez、Hugo Gutiérrez-de-Terán、M. Fernanda Proença、María I. Loza、Jordi Mestres

  DOI：10.1016/j.bmc.2010.03.048

  日期：2010.5

  One of the grand challenges in chemical biology is identifying a small-molecule modulator for each individual function of all human proteins. Instead of targeting one protein at a time, an efficient approach to address this challenge is to target entire protein families by taking advantage of the relatively high levels of chemical promiscuity observed within certain boundaries of sequence phylogeny. We recently developed a computational approach to identifying the potential protein targets of compounds based on their similarity to known bioactive molecules for almost 700 targets. Here, we describe the direct identification of novel antagonists for all four adenosine receptor subtypes by applying our virtual profiling approach to a unique synthesis-driven chemical collection composed of 482 biologically-orphan molecules. These results illustrate the potential role of in silico target profiling to guide efficiently screening campaigns directed to discover new chemical probes for all members of a protein family. (c) 2010 Elsevier Ltd. All rights reserved.