3,5-dimethyl-N-(piperidin-4-ylcarbamothioyl)-1H-pyrazole-1-carboximidamide | 1289638-31-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3,5-dimethyl-N-(piperidin-4-ylcarbamothioyl)-1H-pyrazole-1-carboximidamide
• CAS: 1289638-31-8
• 化学式: C₁₂H₂₀N₆S
• 分子量: 280.397
• InChiKey: FNPWTYOVPJRXSW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  19.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  77.76
• 氢给体数：
  4.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  4-Isothiocyanatopiperidine 、 3,5-二甲基吡唑-1-硝酸咪 以 N,N-二甲基甲酰胺 为溶剂， 生成 3,5-dimethyl-N-(piperidin-4-ylcarbamothioyl)-1H-pyrazole-1-carboximidamide
  参考文献：
  名称：

  Structure–activity relationship study of 2,4-diaminothiazoles as Cdk5/p25 kinase inhibitors

  摘要：

  Cdk5/p25 has emerged as a principle therapeutic target for numerous acute and chronic neurodegenerative diseases, including Alzheimer's disease. A structure-activity relationship study of 2,4-diaminothiazole inhibitors revealed that increased Cdk5/p25 inhibitory activity could be accomplished by incorporating pyridines on the 2-amino group and addition of substituents to the 2- or 3-position of the phenyl ketone moiety. Interpretation of the SAR results for many of the analogs was aided through in silico docking with Cdk5/p25 and calculating protein hydrations sites using WaterMap. Finally, improved in vitro mouse microsomal stability was also achieved. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.140