Benzyl 3-[6-[[2-(butylamino)-1-(4-hydroxy-3-methoxycarbonylphenyl)-2-oxoethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate

• 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: Benzyl 3-[6-[[2-(butylamino)-1-(4-hydroxy-3-methoxycarbonylphenyl)-2-oxoethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
• 化学式: C₅₁H₆₂N₄O₈
• 分子量: 859.075
• InChiKey: SMJCEWSYWIMLBN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.5
• 重原子数：
  63
• 可旋转键数：
  25
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  155
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  乙酰丙酮苄酯 在 盐酸 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 120.0h， 生成 Benzyl 3-[6-[[2-(butylamino)-1-(4-hydroxy-3-methoxycarbonylphenyl)-2-oxoethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
  参考文献：
  名称：

  A Focused Library of Tetrahydropyrimidinone Amides via a Tandem Biginelli-Ugi Multi-Component Process

  摘要：

  我们制备了一个由 30 个四氢嘧啶酮酰胺组成的第二代聚焦文库。其设计基于 Hsp70 调节剂的结构。这个小型文库展示了串联多组分反应在生物先导分子结构-活性关系研究中的实用性。串联 Biginelli-Ugi 多组分反应促进了四个不同取代基的有效变化，只需两个一锅反应就能合成库中的成员。

  DOI：

  10.1055/s-2006-949648

文献信息

• Pyrimidinone-peptoid hybrid molecules with distinct effects on molecular chaperone function and cell proliferation
  作者：Christine M. Wright、Raj J. Chovatiya、Nora E. Jameson、David M. Turner、Guangyu Zhu、Stefan Werner、Donna M. Huryn、James M. Pipas、Billy W. Day、Peter Wipf

  DOI：10.1016/j.bmc.2007.12.014

  日期：2008.3.15

  The Hsp70 molecular chaperones are ATPases that play critical roles in the pathogenesis of many human diseases, including breast cancer. Hsp70 ATP hydrolysis is relatively weak but is stimulated by J domain-containing proteins. We identified pyrimidinone-peptoid hybrid molecules that inhibit cell proliferation with greater potency than previously described Hsp70 modulators. In many cases, anti-proliferative activity correlated with inhibition of J domain stimulation of Hsp70. (C) 2007 Elsevier Ltd. All rights reserved.
• A Focused Library of Tetrahydropyrimidinone Amides via a Tandem Biginelli-Ugi Multi-Component Process
  作者：Peter Wipf、Stefan Werner、David Turner、Michael Lyon、Donna Huryn

  DOI：10.1055/s-2006-949648

  日期：2006.9

  A second generation focused library of 30 tetrahydropyrimidinone amides was prepared. The design was based on the structure of an Hsp70 modulator. This small library demonstrates the utility of tandem multi-component reactions in structure-activity relationship studies of biological lead molecules. The tandem Biginelli-Ugi multi-component reaction facilitated the effective variation of four different substituents and allowed the synthesis of the library members in a sequence of only two one-pot reactions.

  我们制备了一个由 30 个四氢嘧啶酮酰胺组成的第二代聚焦文库。其设计基于 Hsp70 调节剂的结构。这个小型文库展示了串联多组分反应在生物先导分子结构-活性关系研究中的实用性。串联 Biginelli-Ugi 多组分反应促进了四个不同取代基的有效变化，只需两个一锅反应就能合成库中的成员。