| 1459216-59-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1459216-59-1
• 化学式: C₂₂H₂₄N₄O₂
• 分子量: 376.458
• InChiKey: KFFABBQFYDUYDZ-OAHLLOKOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.54
• 重原子数：
  28.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  76.14
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 水 、 lithium hydroxide 作用下， 以 甲醇 为溶剂， 反应 12.0h， 生成 3-[5-(methylamino)-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzoic acid
  参考文献：
  名称：

  Identification of 2-amino-5-aryl-pyrazines as inhibitors of human lactate dehydrogenase

  摘要：

  A 2-amino-5-aryl-pyrazine was identified as an inhibitor of human lactate dehydrogenase A (LDHA) via a biochemical screening campaign. Biochemical and biophysical experiments demonstrated that the compound specifically interacted with human LDHA. Structural variation of the screening hit resulted in improvements in LDHA biochemical inhibition and pharmacokinetic properties. A crystal structure of an improved compound bound to human LDHA was also obtained and it explained many of the observed structure-activity relationships. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.08.060
• 作为产物：
  描述：

  聚合甲醛 、 ethyl 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzoate 在 三乙酰氧基硼氢化钠 、 溶剂黄146 作用下， 反应 12.0h， 以45%的产率得到
  参考文献：
  名称：

  Identification of 2-amino-5-aryl-pyrazines as inhibitors of human lactate dehydrogenase

  摘要：

  A 2-amino-5-aryl-pyrazine was identified as an inhibitor of human lactate dehydrogenase A (LDHA) via a biochemical screening campaign. Biochemical and biophysical experiments demonstrated that the compound specifically interacted with human LDHA. Structural variation of the screening hit resulted in improvements in LDHA biochemical inhibition and pharmacokinetic properties. A crystal structure of an improved compound bound to human LDHA was also obtained and it explained many of the observed structure-activity relationships. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.08.060