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

• ChemBase编号: 401354
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)c1cc(NC(=O)CCC)ccc1)C
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H20N4O3/c1-3-5-15(22)20-13-7-4-6-12(9-13)17(24)18-10-14-19-11(2)8-16(23)21-14/h4,6-9H,3,5,10H2,1-2H3,(H,18,24)(H,20,22)(H,19,21,23)
• InChIKey: OMUVCCQWIOGKBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.111358
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8245964
• LogD (pH = 7.4): 0.81729573
• Log P: 0.8246948
• 摩尔折射率: 92.7337 cm^3
• 极化性: 33.769833 Å^3
• 极化表面积: 99.66 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: 3
• Log P: 0.27
• LOG S: -3.13
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6