1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-4-amine

• ChemBase编号: 360011
• 分子式: C19H25N9
• 平均质量: 379.4621
• 单一同位素质量: 379.22329185
• SMILES: c1(nc([nH]n1)CNC1CCN(c2nc(ncc2CC)C)CC1)c1nccnc1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCc1[nH]nc(n1)c1cnccn1)C
• InChI: InChI=1S/C19H25N9/c1-3-14-10-22-13(2)24-19(14)28-8-4-15(5-9-28)23-12-17-25-18(27-26-17)16-11-20-6-7-21-16/h6-7,10-11,15,23H,3-5,8-9,12H2,1-2H3,(H,25,26,27)
• InChIKey: GPDWYATYOFQRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 8.431412
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.28608
• LogD (pH = 7.4): 1.0397936
• Log P: 1.304276
• 摩尔折射率: 119.4138 cm^3
• 极化性: 40.91573 Å^3
• 极化表面积: 108.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.9
• 极化表面积: 108.4 Å^2
• 可自由旋转的化学键: 6