6-Benzo[1,3]dioxol-5-yl-3-[(butyl-methyl-amino)-methyl]-8-(2-fluoro-benzyl)-2-(4-methoxy-phenyl)-7-methyl-8H-imidazo[1,2-a]pyrimidin-5-one | 485404-59-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 6-Benzo[1,3]dioxol-5-yl-3-[(butyl-methyl-amino)-methyl]-8-(2-fluoro-benzyl)-2-(4-methoxy-phenyl)-7-methyl-8H-imidazo[1,2-a]pyrimidin-5-one
• 英文别名: 6-(1,3-benzodioxol-5-yl)-3-[[butyl(methyl)amino]methyl]-8-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one
• CAS: 485404-59-9
• 化学式: C₃₄H₃₅FN₄O₄
• 分子量: 582.675
• InChiKey: OIPJFXCVPBOEOT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  43
• 可旋转键数：
  10
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  69.1
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  6-溴-8-[(2-氟苯基)甲基]-2-(4-甲氧基苯基)-7-甲基-咪唑并[1,2-a]嘧啶-5(8H)-酮 在 四(三苯基膦)钯 、 sodium carbonate 、 溶剂黄146 作用下， 以 乙醇 、 水 、 苯 为溶剂， 生成 6-Benzo[1,3]dioxol-5-yl-3-[(butyl-methyl-amino)-methyl]-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

文献信息

• Design, synthesis and structure–Activity relationships of novel imidazolo[1,2-a]pyrimid-5-ones as potent GnRH receptor antagonists
  作者：Timothy D. Gross、Yun-Fei Zhu、John Saunders、Keith M. Wilcoxen、Yinghong Gao、Patrick J. Connors、Zhiqiang Guo、R.Scott Struthers、Greg J. Reinhart、Chen Chen

  DOI：10.1016/s0960-894x(02)00371-2

  日期：2002.8

  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.