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

• ChemBase编号: 446032
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N6O3/c1-10-8-22(16(25)19-15(10)24)9-13(23)17-7-12-18-14(21-20-12)11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3,(H,17,23)(H,18,20,21)(H,19,24,25)
• InChIKey: CJONDSYPCBVTTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.046343
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8802847
• LogD (pH = 7.4): 0.7956133
• Log P: 0.88149124
• 摩尔折射率: 100.2388 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: 0.37
• LOG S: -2.0
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 5