N-(2-oxo-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1,2,3,4-tetrahydroquinolin-7-yl)methanesulfonamide

• ChemBase编号: 389794
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: c1(c2n(nc1)cccn2)C1c2c(NC(=O)C1)cc(NS(=O)(=O)C)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cnn2c1nccc2)NS(=O)(=O)C
• InChI: InChI=1S/C16H15N5O3S/c1-25(23,24)20-10-3-4-11-12(8-15(22)19-14(11)7-10)13-9-18-21-6-2-5-17-16(13)21/h2-7,9,12,20H,8H2,1H3,(H,19,22)
• InChIKey: DUSWCGNSUNLJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1,2,3,4-tetrahydroquinolin-7-yl)methanesulfonamide
• IUPAC传统名: N-(2-oxo-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-3,4-dihydro-1H-quinolin-7-yl)methanesulfonamide
• 别名: N-(2-oxo-4-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,3,4-tetrahydroquinolin-7-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.466932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.009754635
• LogD (pH = 7.4): -0.012974835
• Log P: -0.0096920915
• 摩尔折射率: 103.2283 cm^3
• 极化性: 35.181458 Å^3
• 极化表面积: 105.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.22
• 极化表面积: 105.46 Å^2
• 可自由旋转的化学键: 2