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

• ChemBase编号: 697254
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N6O3/c23-13(6-8-22-9-7-14(24)19-16(22)25)17-10-12-18-15(21-20-12)11-4-2-1-3-5-11/h1-5,7,9H,6,8,10H2,(H,17,23)(H,18,20,21)(H,19,24,25)
• InChIKey: PRISCBCDSNRTPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.042859
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7223664
• LogD (pH = 7.4): 0.63692254
• Log P: 0.72358274
• 摩尔折射率: 100.5811 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.52
• LOG S: -2.55
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 6