6-Benzo[1,3]dioxol-5-yl-8-(2-fluoro-benzyl)-2-(4-methoxy-phenyl)-7-methyl-8H-imidazo[1,2-a]pyrimidin-5-one | 485404-40-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: 6-Benzo[1,3]dioxol-5-yl-8-(2-fluoro-benzyl)-2-(4-methoxy-phenyl)-7-methyl-8H-imidazo[1,2-a]pyrimidin-5-one
• CAS: 485404-40-8
• 化学式: C₂₈H₂₂FN₃O₄
• 分子量: 483.499
• InChiKey: KFWCDFKWNKLPTH-UHFFFAOYSA-N

物化性质

• 沸点：
  736.3±70.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.06
• 重原子数：
  36.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  66.99
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  1-甲基-4-(甲氨基)哌啶 、 聚合甲醛 、 6-Benzo[1,3]dioxol-5-yl-8-(2-fluoro-benzyl)-2-(4-methoxy-phenyl)-7-methyl-8H-imidazo[1,2-a]pyrimidin-5-one 在 溶剂黄146 作用下， 生成 6-(1,3-Benzodioxol-5-yl)-8-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-7-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]imidazo[1,2-a]pyrimidin-5-one
  参考文献：
  名称：

  Design, synthesis and structure–Activity relationships of novel imidazolo[1,2-a]pyrimid-5-ones as potent GnRH receptor antagonists

  摘要：

  SAR studies of lead GnRH receptor antagonists 2a and 2b reported earlier resulted in the discovery of compound 10b which showed much higher potency (K-i=4.6nM, compared with 2b, K-i=230nM) in which the 7-position of the imidazolo[1,2a]pyrimidone core was substituted with a methyl group, and the ester at the 6-position was replaced by the 3-methoxyphenyl group. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00371-2
• 作为产物：
  描述：

  6-bromo-2-(4-methoxyphenyl)-7-methyl-8H-imidazo[1,2-a]pyrimidin-5-one 在 四(三苯基膦)钯 、 四丁基氟化铵 、 sodium carbonate 作用下， 以 四氢呋喃 、 乙二醇二甲醚 、 乙醇 、 水 、 苯 为溶剂， 生成 6-Benzo[1,3]dioxol-5-yl-8-(2-fluoro-benzyl)-2-(4-methoxy-phenyl)-7-methyl-8H-imidazo[1,2-a]pyrimidin-5-one
  参考文献：
  名称：

  Design, synthesis and structure–Activity relationships of novel imidazolo[1,2-a]pyrimid-5-ones as potent GnRH receptor antagonists

  摘要：

  SAR studies of lead GnRH receptor antagonists 2a and 2b reported earlier resulted in the discovery of compound 10b which showed much higher potency (K-i=4.6nM, compared with 2b, K-i=230nM) in which the 7-position of the imidazolo[1,2a]pyrimidone core was substituted with a methyl group, and the ester at the 6-position was replaced by the 3-methoxyphenyl group. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00371-2