1,3-dimethyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 821153
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1c(n(nc1)c1c(C)cccc1)C)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C20H23N5O3/c1-12-8-6-7-9-16(12)25-14(3)15(11-21-25)13(2)22-19(27)17-10-18(26)24(5)20(28)23(17)4/h6-11,13H,1-5H3,(H,22,27)
• InChIKey: XGXWMMVXPZKSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.876804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5761766
• LogD (pH = 7.4): 1.5762693
• Log P: 1.5762705
• 摩尔折射率: 107.3709 cm^3
• 极化性: 40.17135 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.78
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 4