| 1235374-58-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• CAS: 1235374-58-9
• 化学式: C₂₃H₃₁N₅O₂Si
• 分子量: 437.617
• InChiKey: YXKAFCDADDQYRC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.87
• 重原子数：
  31.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  95.4
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  在 亚硝酸丁酯 作用下， 以 1,4-二氧六环 为溶剂， 反应 2.0h， 以38%的产率得到
  参考文献：
  名称：

  Synthesis and Biochemical Testing of 3-(Carboxyphenylethyl)imidazo[2,1-f][1,2,4]triazines as Inhibitors of AMP Deaminase

  摘要：

  C-Ribosyl imidazo[2,1-f][1,2,4]triazines and 3-[2-(3-carboxypheny1)ethyl]-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ols represent two classes of known AMP deaminase inhibitors. A combination of the aglycone from the former class with the ribose phosphate mimic from the latter led to the 3-[2-(3-carboxyphenyl)ethyl]imidazo[2, 1-f][1,2,4]triazines, which represent a new class of AMP deaminase inhibitors. The best compound, 3-[2-(3-carboxy-5.6,7,8-tetrahydronaphthyl)ethyl]imidazo[2,1,2,4]triazine (8), was a good inhibitor of all three human AMPD recombinant isozymes (AMPD1, AMPD2, and AMPD3;IC50 = 0.9-5.7 mu M) but a poor inhibitor of the plant recombinant enzyme (Arabidopsis FAC1; IC50 = 200 mu M).

  DOI：

  10.1021/ml100092a
• 作为产物：
  描述：

  2-(trimethylsilyl)ethyl 4-(2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)vinyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate 在 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 以24%的产率得到
  参考文献：
  名称：

  Synthesis and Biochemical Testing of 3-(Carboxyphenylethyl)imidazo[2,1-f][1,2,4]triazines as Inhibitors of AMP Deaminase

  摘要：

  C-Ribosyl imidazo[2,1-f][1,2,4]triazines and 3-[2-(3-carboxypheny1)ethyl]-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ols represent two classes of known AMP deaminase inhibitors. A combination of the aglycone from the former class with the ribose phosphate mimic from the latter led to the 3-[2-(3-carboxyphenyl)ethyl]imidazo[2, 1-f][1,2,4]triazines, which represent a new class of AMP deaminase inhibitors. The best compound, 3-[2-(3-carboxy-5.6,7,8-tetrahydronaphthyl)ethyl]imidazo[2,1,2,4]triazine (8), was a good inhibitor of all three human AMPD recombinant isozymes (AMPD1, AMPD2, and AMPD3;IC50 = 0.9-5.7 mu M) but a poor inhibitor of the plant recombinant enzyme (Arabidopsis FAC1; IC50 = 200 mu M).

  DOI：

  10.1021/ml100092a