N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 333885
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)c1cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)Nc1ccnn1C(C(C)C)C
• InChI: InChI=1S/C13H17N5O3/c1-7(2)8(3)18-10(4-5-14-18)16-12(20)9-6-11(19)17-13(21)15-9/h4-8H,1-3H3,(H,16,20)(H2,15,17,19,21)
• InChIKey: DPUGQFHSXUPYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.281196
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.38452706
• LogD (pH = 7.4): 0.37905875
• Log P: 0.38466665
• 摩尔折射率: 87.8716 cm^3
• 极化性: 28.223593 Å^3
• 极化表面积: 105.12 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: 3
• Log P: 0.17
• LOG S: -2.78
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 4