2-[4-methyl-6-(4-{[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol

• ChemBase编号: 824571
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(nc(N2CCC(NC(c3nnn[nH]3)C)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C19H24N8O/c1-12-11-17(22-19(20-12)15-5-3-4-6-16(15)28)27-9-7-14(8-10-27)21-13(2)18-23-25-26-24-18/h3-6,11,13-14,21,28H,7-10H2,1-2H3,(H,23,24,25,26)
• InChIKey: XRJAMGYETUUJIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-(4-{[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-methyl-6-(4-{[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol
• 别名: 2-[4-methyl-6-(4-{[1-(1H-tetrazol-5-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 2.9445786
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.36994195
• LogD (pH = 7.4): 0.36063293
• Log P: 0.5243545
• 摩尔折射率: 120.2984 cm^3
• 极化性: 40.67169 Å^3
• 极化表面积: 115.74 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: 7
• 质子供体: 3
• Log P: 1.79
• LOG S: -1.91
• 极化表面积: 115.74 Å^2
• 可自由旋转的化学键: 5