3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase编号: 566514
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1cn(nc1)c1c(C)cccc1
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C20H23N5O2/c1-14-6-4-5-7-18(14)25-13-17(12-22-25)11-21-19(26)8-9-24-16(3)10-15(2)23-20(24)27/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,21,26)
• InChIKey: QFKJKJMONPWRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.465503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4908284
• LogD (pH = 7.4): 1.4908595
• Log P: 1.49086
• 摩尔折射率: 105.7895 cm^3
• 极化性: 39.75454 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.46
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6