N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 330345
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(nc([nH]n1)C)C(NC1CCN(c2nc(nc(c2)C)c2ccccc2)CC1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C21H27N7/c1-14-13-19(25-21(22-14)17-7-5-4-6-8-17)28-11-9-18(10-12-28)23-15(2)20-24-16(3)26-27-20/h4-8,13,15,18,23H,9-12H2,1-3H3,(H,24,26,27)
• InChIKey: AXHDLABWSZSRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• 别名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.041268
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9465592
• LogD (pH = 7.4): 3.286055
• Log P: 3.4983194
• 摩尔折射率: 123.5428 cm^3
• 极化性: 42.685173 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.61
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5