6-(4-(aminomethyl)-4-(3,4-dichlorophenyl)piperidin-1-yl)-N-methylpyrimidin-4-amine | 1578262-44-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 6-(4-(aminomethyl)-4-(3,4-dichlorophenyl)piperidin-1-yl)-N-methylpyrimidin-4-amine
• 英文别名: 6-[4-(aminomethyl)-4-(3,4-dichlorophenyl)piperidin-1-yl]-N-methylpyrimidin-4-amine
• CAS: 1578262-44-8
• 化学式: C₁₇H₂₁Cl₂N₅
• 分子量: 366.293
• InChiKey: MKPBZBVZBHHZGM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  67.1
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1-benzyl-4-(3,4-dichlorophenyl)piperidine-4-carbonitrile 在 aluminum (III) chloride 、 lithium aluminium tetrahydride 、 potassium carbonate 、 氯甲酸氯乙酯 作用下， 以 四氢呋喃 、 甲醇 、 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 生成 6-(4-(aminomethyl)-4-(3,4-dichlorophenyl)piperidin-1-yl)-N-methylpyrimidin-4-amine
  参考文献：
  名称：

  Integrating docking scores, interaction profiles and molecular descriptors to improve the accuracy of molecular docking: Toward the discovery of novel Akt1 inhibitors

  摘要：

  A set of forty-seven Akt1 inhibitors was used for the development of molecular docking based QSAR model by using nonlinear regression. The integration of docking scores, key interaction profiles and molecular descriptors remarkably improved the accuracy of the QSAR models, providing reasonable statistical parameters (R-train(2) = 0.948, R-test(2) = 0.907 and Q(cv)(2) = 0.794). The established MD-SVR model based structural modification of new 4-amino-pyrimidine derivatives was further performed, and six compounds 56a,b and 60a-d with good prediction activities were synthesized and biologically evaluated. All of these compounds exhibited promising Akt1 inhibitory and antiproliferative activities, suggesting the reliability and good application value of the established MD-SVR model in the development of Akt1 inhibitors. (C) 2014 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2014.01.019