4'-[3-Imidazol-1-ylmethyl-1-(4-methoxy-phenyl)-5-methyl-7-oxo-1,7-dihydro-pyrazolo[4,3-d]pyrimidin-6-yl]-biphenyl-2-carbaldehyde | 280120-65-2

• 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: 4'-[3-Imidazol-1-ylmethyl-1-(4-methoxy-phenyl)-5-methyl-7-oxo-1,7-dihydro-pyrazolo[4,3-d]pyrimidin-6-yl]-biphenyl-2-carbaldehyde
• 英文别名: 2-[4-[3-(Imidazol-1-ylmethyl)-1-(4-methoxyphenyl)-5-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]phenyl]benzaldehyde；2-[4-[3-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)-5-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]phenyl]benzaldehyde
• CAS: 280120-65-2
• 化学式: C₃₀H₂₄N₆O₃
• 分子量: 516.559
• InChiKey: AERIXNXKXZHBTR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  39
• 可旋转键数：
  7
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  94.6
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  四氢吡咯 、 4'-[3-Imidazol-1-ylmethyl-1-(4-methoxy-phenyl)-5-methyl-7-oxo-1,7-dihydro-pyrazolo[4,3-d]pyrimidin-6-yl]-biphenyl-2-carbaldehyde 在 三乙酰氧基硼氢化钠 、 溶剂黄146 作用下， 以 四氢呋喃 为溶剂， 生成 3-Imidazol-1-ylmethyl-1-(4-methoxy-phenyl)-5-methyl-6-(2'-pyrrolidin-1-ylmethyl-biphenyl-4-yl)-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
  参考文献：
  名称：

  Preparation of 1-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones as potent, selective and bioavailable inhibitors of coagulation factor Xa

  摘要：

  Previously, potent factor Xa inhibitors were described based on a pyrazole core. Modifications of the pyrazole core have provided additional novel, highly potent factor Xa inhibitors. This manuscript will describe the synthesis and biological activity of factor Xa inhibitors containing the 1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one and related bicyclic cores. Many of these compounds are potent, selective, and orally bioavailable inhibitors of coagulation factor Xa. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.044
• 作为产物：
  描述：

  4-Amino-5-(4-bromo-phenylcarbamoyl)-1-(4-methoxy-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester 在 N-甲基吗啉 、 氢氧化钾 、 potassium phosphate 、 四(三苯基膦)钯 、 三溴化磷 、 氯甲酸异丁酯 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 4'-[3-Imidazol-1-ylmethyl-1-(4-methoxy-phenyl)-5-methyl-7-oxo-1,7-dihydro-pyrazolo[4,3-d]pyrimidin-6-yl]-biphenyl-2-carbaldehyde
  参考文献：
  名称：

  Preparation of 1-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones as potent, selective and bioavailable inhibitors of coagulation factor Xa

  摘要：

  Previously, potent factor Xa inhibitors were described based on a pyrazole core. Modifications of the pyrazole core have provided additional novel, highly potent factor Xa inhibitors. This manuscript will describe the synthesis and biological activity of factor Xa inhibitors containing the 1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one and related bicyclic cores. Many of these compounds are potent, selective, and orally bioavailable inhibitors of coagulation factor Xa. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.044