1,3-dimethyl-2,6-dioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 732344
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nc(cs1)c1ccccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2scc(n2)c2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C17H16N4O3S/c1-20-13(8-15(22)21(2)17(20)24)16(23)18-9-14-19-12(10-25-14)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,18,23)
• InChIKey: QFLCXMWEPBHOCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.557181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1259106
• LogD (pH = 7.4): 1.1259286
• Log P: 1.1259291
• 摩尔折射率: 93.6991 cm^3
• 极化性: 36.46128 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.64
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 4