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

• ChemBase编号: 488082
• 分子式: C11H14N6O3S
• 平均质量: 310.33226
• 单一同位素质量: 310.08480934
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)NCCSc1nc(n[nH]1)C
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C11H14N6O3S/c1-7-13-10(16-15-7)21-5-3-12-9(19)6-17-4-2-8(18)14-11(17)20/h2,4H,3,5-6H2,1H3,(H,12,19)(H,13,15,16)(H,14,18,20)
• InChIKey: USFHJTGKVLLEMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.340204
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3239259
• LogD (pH = 7.4): -0.36931553
• Log P: -0.32330152
• 摩尔折射率: 77.6798 cm^3
• 极化性: 28.659906 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: -1.51
• LOG S: -1.48
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 6