2-ethyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 673578
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: C1(NC(=O)c2cnc(nc2)CC)CC(=O)Nc2c1cccc2
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C16H16N4O2/c1-2-14-17-8-10(9-18-14)16(22)20-13-7-15(21)19-12-6-4-3-5-11(12)13/h3-6,8-9,13H,2,7H2,1H3,(H,19,21)(H,20,22)
• InChIKey: GFLCQAVDHQDANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.073978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2403543
• LogD (pH = 7.4): 1.2403657
• Log P: 1.2403668
• 摩尔折射率: 83.2348 cm^3
• 极化性: 30.583979 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.56
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 3