2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 848692
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H16N4O3S/c1-21(14(22)7-12-8-18-17(24)20-15(12)23)9-13-10-25-16(19-13)11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H2,18,20,23,24)
• InChIKey: RUKVLMMOLIRVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.673493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7943673
• LogD (pH = 7.4): 0.7922215
• Log P: 0.7945039
• 摩尔折射率: 102.6088 cm^3
• 极化性: 35.808544 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 5