N-{[2-(3-methylbutyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}benzamide

• ChemBase编号: 564415
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: [nH]1c(=O)cc(nc1CCC(C)C)CNC(=O)c1ccccc1
• Canonical SMILES: CC(CCc1nc(CNC(=O)c2ccccc2)cc(=O)[nH]1)C
• InChI: InChI=1S/C17H21N3O2/c1-12(2)8-9-15-19-14(10-16(21)20-15)11-18-17(22)13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: YGAAJCVWJYTHRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-methylbutyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}benzamide
• IUPAC传统名: N-{[2-(3-methylbutyl)-6-oxo-1H-pyrimidin-4-yl]methyl}benzamide
• 别名: N-{[2-(3-methylbutyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.247339
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0888278
• LogD (pH = 7.4): 2.0834846
• Log P: 2.0889103
• 摩尔折射率: 86.8618 cm^3
• 极化性: 32.54178 Å^3
• 极化表面积: 70.56 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: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.99
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6