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

• ChemBase编号: 390904
• 分子式: C11H14N6O3S
• 平均质量: 310.33226
• 单一同位素质量: 310.08480934
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCCSc1[nH]nnc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C11H14N6O3S/c1-17-10(19)7(5-13-11(17)20)4-8(18)12-2-3-21-9-6-14-16-15-9/h5-6H,2-4H2,1H3,(H,12,18)(H,13,20)(H,14,15,16)
• InChIKey: IQQKRAINUUQGQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5634403
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5157999
• LogD (pH = 7.4): -1.7320046
• Log P: -1.5121523
• 摩尔折射率: 76.5572 cm^3
• 极化性: 28.727377 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: -0.45
• LOG S: -2.39
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 6