2-(6-oxo-1,6-dihydropyridine-3-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 562522
• 分子式: C20H18N4O4S
• 平均质量: 410.44632
• 单一同位素质量: 410.10487608
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)c3c[nH]c(=O)cc3)CCc2cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C20H18N4O4S/c25-19-6-4-15(11-22-19)20(26)24-9-7-14-3-5-18(10-16(14)13-24)29(27,28)23-17-2-1-8-21-12-17/h1-6,8,10-12,23H,7,9,13H2,(H,22,25)
• InChIKey: AXGQFYDJELYDBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-oxo-1,6-dihydropyridine-3-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(6-oxo-1H-pyridine-3-carbonyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.1612325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.115763895
• LogD (pH = 7.4): -0.23205991
• Log P: 0.12667976
• 摩尔折射率: 108.2576 cm^3
• 极化性: 41.378445 Å^3
• 极化表面积: 108.47 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: 0.24
• LOG S: -3.71
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 3