N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N,4-dimethyl-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 634624
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2c(nc(nc2)c2ccccc2)C)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1cnc(nc1C)c1ccccc1)C
• InChI: InChI=1S/C17H19N3O4S/c1-11-13(8-18-16(19-11)12-6-4-3-5-7-12)17(22)20(2)14-9-25(23,24)10-15(14)21/h3-8,14-15,21H,9-10H2,1-2H3/t14-,15-/m1/s1
• InChIKey: PLSUYBHMDRZQCM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N,4-dimethyl-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N,4-dimethyl-2-phenylpyrimidine-5-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N,4-dimethyl-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.695166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.010673211
• LogD (pH = 7.4): -0.010634612
• Log P: -0.010633898
• 摩尔折射率: 102.8312 cm^3
• 极化性: 36.72706 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.54
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 3