4-hydroxy-N-[2-(N-methylmethanesulfonamido)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 680669
• 分子式: C14H17N5O4S
• 平均质量: 351.38088
• 单一同位素质量: 351.10012505
• SMILES: S(=O)(=O)(N(CCNC(=O)c1c(nc(nc1)c1cnccc1)O)C)C
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H17N5O4S/c1-19(24(2,22)23)7-6-16-13(20)11-9-17-12(18-14(11)21)10-4-3-5-15-8-10/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,17,18,21)
• InChIKey: DNFMLAZAVMYKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(N-methylmethanesulfonamido)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(N-methylmethanesulfonamido)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{2-[methyl(methylsulfonyl)amino]ethyl}-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.750805
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.10919619
• LogD (pH = 7.4): 0.11688811
• Log P: 0.11717882
• 摩尔折射率: 98.1373 cm^3
• 极化性: 34.144794 Å^3
• 极化表面积: 125.38 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: 2
• Log P: 0.14
• LOG S: -3.19
• 极化表面积: 125.38 Å^2
• 可自由旋转的化学键: 5