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

• ChemBase编号: 463948
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: S(=O)(=O)(NC(c1c(nc(nc1)c1ccncc1)C)C)Cc1ccccc1
• Canonical SMILES: Cc1nc(ncc1C(NS(=O)(=O)Cc1ccccc1)C)c1ccncc1
• InChI: InChI=1S/C19H20N4O2S/c1-14-18(12-21-19(22-14)17-8-10-20-11-9-17)15(2)23-26(24,25)13-16-6-4-3-5-7-16/h3-12,15,23H,13H2,1-2H3
• InChIKey: XRFJXYKPFQPIOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.223948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2508543
• LogD (pH = 7.4): 2.2529566
• Log P: 2.2535858
• 摩尔折射率: 111.2414 cm^3
• 极化性: 40.101456 Å^3
• 极化表面积: 84.84 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: 1
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 5