N-[1-(4-methanesulfonylphenyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 724749
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1ccc(S(=O)(=O)C)cc1)C)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H19N3O5S/c1-10(11-5-7-12(8-6-11)25(4,23)24)17-15(21)13-9-14(20)19(3)16(22)18(13)2/h5-10H,1-4H3,(H,17,21)
• InChIKey: ZHNVVNZAWQIAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-{1-[4-(methylsulfonyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.255366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38222238
• LogD (pH = 7.4): -0.3822223
• Log P: -0.38222224
• 摩尔折射率: 92.8219 cm^3
• 极化性: 35.637203 Å^3
• 极化表面积: 103.86 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: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.0
• 极化表面积: 107.24 Å^2
• 可自由旋转的化学键: 4