N-{1-[4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 779981
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: c1(C(=O)N2CCC(NS(=O)(=O)C)CC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H19N5O4S/c1-26(24,25)20-11-5-8-21(9-6-11)16(23)12-10-18-14(19-15(12)22)13-4-2-3-7-17-13/h2-4,7,10-11,20H,5-6,8-9H2,1H3,(H,18,19,22)
• InChIKey: WLNMZYNDMRSZMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(4-hydroxy-2-pyridin-2-ylpyrimidin-5-yl)carbonyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.562825
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5375516
• LogD (pH = 7.4): 0.53729904
• Log P: 0.53758764
• 摩尔折射率: 105.1973 cm^3
• 极化性: 37.09546 Å^3
• 极化表面积: 125.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.22
• LOG S: -2.22
• 极化表面积: 125.38 Å^2
• 可自由旋转的化学键: 3