3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[(2-methoxy-5-methylphenyl)carbamoyl]methyl}propanamide

• ChemBase编号: 680927
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCC(=O)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CNC(=O)CCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C19H24N4O4/c1-12-5-6-16(27-4)15(9-12)22-18(25)11-20-17(24)7-8-23-14(3)10-13(2)21-19(23)26/h5-6,9-10H,7-8,11H2,1-4H3,(H,20,24)(H,22,25)
• InChIKey: MMNRVRSESWLWDN-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-{[(2-methoxy-5-methylphenyl)carbamoyl]methyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{[(2-methoxy-5-methylphenyl)carbamoyl]methyl}propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-{2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.948203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43518186
• LogD (pH = 7.4): 0.43517068
• Log P: 0.43518227
• 摩尔折射率: 103.6403 cm^3
• 极化性: 38.28213 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.48
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7