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

• ChemBase编号: 853917
• 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)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn(C)c(=O)[nH]c1=O)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c1-21(16(24)13-10-22(2)17(25)18-15(13)23)9-12-8-14(20-19-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,19,20)(H,18,23,25)
• InChIKey: JWXCNNUFROCZIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.976102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5774987
• LogD (pH = 7.4): 0.5665256
• Log P: 0.5777716
• 摩尔折射率: 91.4976 cm^3
• 极化性: 35.477917 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.6
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4