1-methyl-2,4-dioxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 635674
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c1-21-11-14(16(24)20-17(21)25)15(23)18-8-7-12-9-19-22(10-12)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,18,23)(H,20,24,25)
• InChIKey: UTQKZYLXLQJPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2,4-dioxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 1-methyl-2,4-dioxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]-3H-pyrimidine-5-carboxamide
• 别名: 1-methyl-2,4-dioxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.977119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47113153
• LogD (pH = 7.4): 0.46009552
• Log P: 0.47131443
• 摩尔折射率: 91.3885 cm^3
• 极化性: 34.81695 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.63
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 5