N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 830079
• 分子式: C12H16N6O3S
• 平均质量: 324.35884
• 单一同位素质量: 324.1004594
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCCSc1nc(n[nH]1)C)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C12H16N6O3S/c1-7-15-11(17-16-7)22-4-3-13-9(19)5-8-6-14-12(21)18(2)10(8)20/h6H,3-5H2,1-2H3,(H,13,19)(H,14,21)(H,15,16,17)
• InChIKey: YLDRODOZWWMSDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.354854
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.35312963
• LogD (pH = 7.4): -0.39690524
• Log P: -0.35252583
• 摩尔折射率: 82.2187 cm^3
• 极化性: 30.479605 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.31
• LOG S: -2.61
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 6