N-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 513018
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: S(=O)(=O)(NC1CCN(Cc2cnc(nc2)c2ncccc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C16H21N5O2S/c1-24(22,23)20-14-5-8-21(9-6-14)12-13-10-18-16(19-11-13)15-4-2-3-7-17-15/h2-4,7,10-11,14,20H,5-6,8-9,12H2,1H3
• InChIKey: DIVZPDZSVQEMRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.531915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3847586
• LogD (pH = 7.4): 0.046751097
• Log P: 0.22379757
• 摩尔折射率: 102.5738 cm^3
• 极化性: 36.928047 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.11
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4