N-ethyl-2,4-dimethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 457774
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(CCN(C(=O)c1c(nc(nc1)C)C)CC)c1ccc(cc1)C
• Canonical SMILES: CCN(C(=O)c1cnc(nc1C)C)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H23N3O3S/c1-5-21(18(22)17-12-19-15(4)20-14(17)3)10-11-25(23,24)16-8-6-13(2)7-9-16/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: OYDMEIKQYYMUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,4-dimethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-2,4-dimethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]pyrimidine-5-carboxamide
• 别名: N-ethyl-2,4-dimethyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 19.124628
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6189926
• LogD (pH = 7.4): 1.6192427
• Log P: 1.6192459
• 摩尔折射率: 98.1958 cm^3
• 极化性: 37.786373 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.67
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 6