1-(3-(4-phenylbenzylaminocarbonyl)-prop-1-yl)-2-(4-fluorobenzyl)thio-5-(1-methyl-4-pyrazolylmethyl)pyrimidin-4-one

• 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: 1-(3-(4-phenylbenzylaminocarbonyl)-prop-1-yl)-2-(4-fluorobenzyl)thio-5-(1-methyl-4-pyrazolylmethyl)pyrimidin-4-one
• 英文别名: N-Biphenyl-4-ylmethyl-4-[2-(4-fluoro-benzylsulfanyl)-5-(1-methyl-1H-pyrazol-4-ylmethyl)-4-oxo-4H-pyrimidin-1-yl]-butyramide；4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[(4-phenylphenyl)methyl]butanamide
• 化学式: C₃₃H₃₂FN₅O₂S
• 分子量: 581.714
• InChiKey: DTACIDVDQARVID-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  42
• 可旋转键数：
  12
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  105
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-氨基乙基联苯 、 1-(3-carboxyprop-1-yl)-2-(4-fluorobenzyl)-thio-5-(2-methylpyrazol-4-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， 生成 1-(3-(4-phenylbenzylaminocarbonyl)-prop-1-yl)-2-(4-fluorobenzyl)thio-5-(1-methyl-4-pyrazolylmethyl)pyrimidin-4-one
  参考文献：
  名称：

  Potent, orally active inhibitors of lipoprotein-associated phospholipase A2: 1-(biphenylmethylamidoalkyl)-pyrimidones

  摘要：

  A series of 1-(biphenylmethylamidoalkyl)-pyrimidones has been designed as nanomolar inhibitors of recombinant lipoprotein-associated phospholipase A(2) with high potency in whole human plasma. 5-(Pyrazolylmethyl) derivative 16 and 5-(methoxypyrimidinylmethyl) derivative 27 demonstrated excellent pharmacodynamic profiles which correlated well with their pharmacokinetic effects. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00678-3

文献信息

• Pyrimidinone compounds
  申请人：SMITHKLINE BEECHAM PLC

  公开号：EP1479671B1

  公开（公告）日：2009-05-27
• US7115616B2
  申请人：——

  公开号：US7115616B2

  公开（公告）日：2006-10-03
• Potent, orally active inhibitors of lipoprotein-associated phospholipase A2: 1-(biphenylmethylamidoalkyl)-pyrimidones
  作者：Helen F. Boyd、Stephen C.M. Fell、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、Colin J. Theobald、Caroline M. Whittaker

  DOI：10.1016/s0960-894x(01)00678-3

  日期：2002.1

  A series of 1-(biphenylmethylamidoalkyl)-pyrimidones has been designed as nanomolar inhibitors of recombinant lipoprotein-associated phospholipase A(2) with high potency in whole human plasma. 5-(Pyrazolylmethyl) derivative 16 and 5-(methoxypyrimidinylmethyl) derivative 27 demonstrated excellent pharmacodynamic profiles which correlated well with their pharmacokinetic effects. (C) 2001 Elsevier Science Ltd. All rights reserved.