1-{4-[4-(3,4-Dichloro-phenyl)-piperazin-1-yl]-4-oxo-butyl}-2-(4-fluoro-benzylsulfanyl)-5-(2-methoxy-pyrimidin-5-ylmethyl)-1H-pyrimidin-4-one

• 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: 1-{4-[4-(3,4-Dichloro-phenyl)-piperazin-1-yl]-4-oxo-butyl}-2-(4-fluoro-benzylsulfanyl)-5-(2-methoxy-pyrimidin-5-ylmethyl)-1H-pyrimidin-4-one
• 英文别名: 1-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxobutyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-4-one
• 化学式: C₃₁H₃₁Cl₂FN₆O₃S
• 分子量: 657.596
• InChiKey: LEPJWBNTKJRKMY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  44
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  117
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  1-(3,4-二氯苯基)哌嗪 、 1-(3-carboxyprop-1-yl)-2-(4-fluorobenzyl)-thio-5-(2-methoxypyrimid-5-ylmethyl)-pyrimidin-4-one 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 1-{4-[4-(3,4-Dichloro-phenyl)-piperazin-1-yl]-4-oxo-butyl}-2-(4-fluoro-benzylsulfanyl)-5-(2-methoxy-pyrimidin-5-ylmethyl)-1H-pyrimidin-4-one
  参考文献：
  名称：

  1-(Arylpiperazinylamidoalkyl)-pyrimidones: orally active inhibitors of lipoprotein-associated phospholipase A 2

  摘要：

  The lipophilic 1-substituent in a series of 1-((amidolinked)-alkyl)-pyrimidones, inhibitors of recombinant lipoprotein-associated phospholipase A(2), has been modified to give inhibitors of high potency in human plasma and enhanced physicochemical properties. Phenylpiperazineacetamide derivative 23 shows very promising oral activity. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00346-8

文献信息

• PYRIMIDINE COMPOUNDS
  申请人：SMITHKLINE BEECHAM PLC

  公开号：EP1173424A1

  公开（公告）日：2002-01-23
• [EN] PYRIMIDINE COMPOUNDS<br/>[FR] COMPOSES DE PYRIMIDINE
  申请人：SMITHKLINE BEECHAM PLC

  公开号：WO2000066566A1

  公开（公告）日：2000-11-09

  Pyrimidone compounds of formula (I): are inhibitors of the enzyme Lp-PLA2 and of use in therapy, in particular for treating atherosclerosis.
• 1-(Arylpiperazinylamidoalkyl)-pyrimidones: orally active inhibitors of lipoprotein-associated phospholipase A 2
  作者：Jackie C. Bloomer、Helen F. Boyd、Deirdre M.B. Hickey、Robert J. Ife、Colin A. Leach、Colin H. Macphee、Kevin J. Milliner、Ivan L. Pinto、D.Anthony Rawlings、Stephen A. Smith、Ian G. Stansfield、Steven J. Stanway、Maxine A. Taylor、Colin J. Theobald、Caroline M. Whittaker

  DOI：10.1016/s0960-894x(01)00346-8

  日期：2001.7

  The lipophilic 1-substituent in a series of 1-((amidolinked)-alkyl)-pyrimidones, inhibitors of recombinant lipoprotein-associated phospholipase A(2), has been modified to give inhibitors of high potency in human plasma and enhanced physicochemical properties. Phenylpiperazineacetamide derivative 23 shows very promising oral activity. (C) 2001 Elsevier Science Ltd. All rights reserved.