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

• ChemBase编号: 453038
• 分子式: C12H14N4O3S
• 平均质量: 294.32956
• 单一同位素质量: 294.07866133
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1nc(cs1)C)C
• Canonical SMILES: Cn1c(=O)c(CC(=O)NCc2nc(cs2)C)c[nH]c1=O
• InChI: InChI=1S/C12H14N4O3S/c1-7-6-20-10(15-7)5-13-9(17)3-8-4-14-12(19)16(2)11(8)18/h4,6H,3,5H2,1-2H3,(H,13,17)(H,14,19)
• InChIKey: YBVCDKDOEWUROG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.558038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1073536
• LogD (pH = 7.4): -1.1075016
• Log P: -1.1072016
• 摩尔折射率: 71.9479 cm^3
• 极化性: 27.41004 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 0.6
• LOG S: -1.86
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 4