3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)propanamide

• ChemBase编号: 674516
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: C1(CC(=O)Nc2c1cccc2)NC(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(NC1CC(=O)Nc2c1cccc2)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H20N4O3/c1-10-12(11(2)20-18(25)19-10)7-8-16(23)22-15-9-17(24)21-14-6-4-3-5-13(14)15/h3-6,15H,7-9H2,1-2H3,(H,21,24)(H,22,23)(H,19,20,25)
• InChIKey: BQUCXJFSRRIESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.027645
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1470324
• LogD (pH = 7.4): 1.1470381
• Log P: 1.1470392
• 摩尔折射率: 93.7458 cm^3
• 极化性: 35.024174 Å^3
• 极化表面积: 104.21 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: 3
• Log P: -0.46
• LOG S: -2.6
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 4