1,3-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 635337
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C16H23N5O3/c1-11(2)8-21(10-12-7-17-18(3)9-12)15(23)13-6-14(22)20(5)16(24)19(13)4/h6-7,9,11H,8,10H2,1-5H3
• InChIKey: KWUAUBMOLIJVER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-isobutyl-1,3-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25665277
• LogD (pH = 7.4): 0.2567325
• Log P: 0.2567335
• 摩尔折射率: 101.9438 cm^3
• 极化性: 33.713783 Å^3
• 极化表面积: 78.75 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: 0
• Log P: 0.56
• LOG S: -2.11
• 极化表面积: 82.13 Å^2
• 可自由旋转的化学键: 5