2-(6-tert-Butoxycarbonylamino-pyridin-3-ylmethyl)-2-[1-(3,3-dimethyl-butyl)-1H-imidazol-4-yl]-malonic acid dimethyl ester | 749217-22-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2-(6-tert-Butoxycarbonylamino-pyridin-3-ylmethyl)-2-[1-(3,3-dimethyl-butyl)-1H-imidazol-4-yl]-malonic acid dimethyl ester
• CAS: 749217-22-9
• 化学式: C₂₅H₃₆N₄O₆
• 分子量: 488.584
• InChiKey: KOYJSMXQSCWAAH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.89
• 重原子数：
  35.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  121.64
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  2-(6-tert-Butoxycarbonylamino-pyridin-3-ylmethyl)-2-[1-(3,3-dimethyl-butyl)-1H-imidazol-4-yl]-malonic acid dimethyl ester 在 盐酸 作用下， 生成 3-(6-Aminopyridin-3-yl)-2-[1-(3,3-dimethylbutyl)imidazol-4-yl]propanoic acid
  参考文献：
  名称：

  Imidazole acetic acid TAFIa inhibitors: SAR studies centered around the basic P 1 ′ group

  摘要：

  Structural modifications of the aminopyridine P'(1), group of imidazole acetic acid based TAFla inhibitors led to the discovery of the aminocyclopentyl analog 28, a 1 nM TAFla inhibitor with CLT50 functional activity of 14 nM but without selectivity against CPB. While not as active, aminobutyl derivative 27 provided an improved 6.7-fold selectivity for TAFla versus CPB. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.02.033
• 作为产物：
  描述：

  2-(Boc-氨基)吡啶-5-甲醛 在 lithium aluminium tetrahydride 、 sodium methylate 、 sodium hydride 作用下， 以 甲醇 为溶剂， 生成 2-(6-tert-Butoxycarbonylamino-pyridin-3-ylmethyl)-2-[1-(3,3-dimethyl-butyl)-1H-imidazol-4-yl]-malonic acid dimethyl ester
  参考文献：
  名称：

  Imidazole acetic acid TAFIa inhibitors: SAR studies centered around the basic P 1 ′ group

  摘要：

  Structural modifications of the aminopyridine P'(1), group of imidazole acetic acid based TAFla inhibitors led to the discovery of the aminocyclopentyl analog 28, a 1 nM TAFla inhibitor with CLT50 functional activity of 14 nM but without selectivity against CPB. While not as active, aminobutyl derivative 27 provided an improved 6.7-fold selectivity for TAFla versus CPB. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.02.033