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

• ChemBase编号: 721124
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1c(n[nH]c1CNC1CCN(c2nc(ncc2CC)C)CC1)c1ccccc1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCc1[nH]nc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H27N7/c1-3-16-13-22-15(2)24-21(16)28-11-9-18(10-12-28)23-14-19-25-20(27-26-19)17-7-5-4-6-8-17/h4-8,13,18,23H,3,9-12,14H2,1-2H3,(H,25,26,27)
• InChIKey: ASWNVBIEVADZRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.98772
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8233202
• LogD (pH = 7.4): 2.7307496
• Log P: 2.8188252
• 摩尔折射率: 124.0996 cm^3
• 极化性: 42.688633 Å^3
• 极化表面积: 82.62 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: 5
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.31
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6