2-(3-hydroxypyridine-2-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 818802
• 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)c3ncccc3O)CCc2cc1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C20H18N4O4S/c25-18-4-2-9-22-19(18)20(26)24-10-7-14-5-6-17(11-15(14)13-24)29(27,28)23-16-3-1-8-21-12-16/h1-6,8-9,11-12,23,25H,7,10,13H2
• InChIKey: WYTWUCHLOYLNBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.0032406
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8051592
• LogD (pH = 7.4): 1.2232655
• Log P: 1.8202053
• 摩尔折射率: 106.9793 cm^3
• 极化性: 41.268703 Å^3
• 极化表面积: 112.49 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: 6
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.82
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 3