N-{2-oxo-4-[2-(propan-2-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl}methanesulfonamide

• ChemBase编号: 403085
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(Nc1cc2NC(=O)CC(c2cc1)c1nc(ncc1)C(C)C)C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccnc(n1)C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C17H20N4O3S/c1-10(2)17-18-7-6-14(20-17)13-9-16(22)19-15-8-11(4-5-12(13)15)21-25(3,23)24/h4-8,10,13,21H,9H2,1-3H3,(H,19,22)
• InChIKey: GQGGUDXLBIFREE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-oxo-4-[2-(propan-2-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl}methanesulfonamide
• IUPAC传统名: N-[4-(2-isopropylpyrimidin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]methanesulfonamide
• 别名: N-[4-(2-isopropylpyrimidin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.465799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5158318
• LogD (pH = 7.4): 1.5125952
• Log P: 1.5159918
• 摩尔折射率: 95.6049 cm^3
• 极化性: 36.750965 Å^3
• 极化表面积: 101.05 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: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.37
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 3