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

• ChemBase编号: 607139
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1nc(n[nH]1)c1ccccc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N6O3/c1-22-15(24)11(8-18-16(22)25)7-13(23)17-9-12-19-14(21-20-12)10-5-3-2-4-6-10/h2-6,8H,7,9H2,1H3,(H,17,23)(H,18,25)(H,19,20,21)
• InChIKey: WEEIWKYACCRTEG-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-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.049874
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5023815
• LogD (pH = 7.4): 0.41848445
• Log P: 0.50357807
• 摩尔折射率: 100.4206 cm^3
• 极化性: 33.96872 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.32
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 5