N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 381483
• 分子式: C12H14N4O3S
• 平均质量: 294.32956
• 单一同位素质量: 294.07866133
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1sc(nc1C)CC
• Canonical SMILES: CCc1sc(c(n1)C)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H14N4O3S/c1-3-10-14-6(2)8(20-10)5-13-11(18)7-4-9(17)16-12(19)15-7/h4H,3,5H2,1-2H3,(H,13,18)(H2,15,16,17,19)
• InChIKey: GYGPWRWXQFUAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.818092
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3417166
• LogD (pH = 7.4): -0.3563573
• Log P: -0.340255
• 摩尔折射率: 73.2577 cm^3
• 极化性: 27.333513 Å^3
• 极化表面积: 100.19 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: 3
• Log P: -0.06
• LOG S: -2.6
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 4