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

• ChemBase编号: 556741
• 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)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H17N5O3/c1-21-11-14(16(24)20-17(21)25)15(23)18-7-13-8-19-22(10-13)9-12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3,(H,18,23)(H,20,24,25)
• InChIKey: XEMMRWQMSHXDNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.977022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2489569
• LogD (pH = 7.4): 0.23794617
• Log P: 0.2491679
• 摩尔折射率: 101.7878 cm^3
• 极化性: 34.08356 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: -0.86
• LOG S: -2.25
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 5