2-(5-methylpyridine-3-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 595319
• 分子式: C21H20N4O3S
• 平均质量: 408.4735
• 单一同位素质量: 408.12561152
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2c(CN(C(=O)c3cc(cnc3)C)CC2)cc1
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C21H20N4O3S/c1-15-9-18(12-23-11-15)21(26)25-8-6-16-10-20(5-4-17(16)14-25)29(27,28)24-19-3-2-7-22-13-19/h2-5,7,9-13,24H,6,8,14H2,1H3
• InChIKey: JHZGRHKMBDOWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methylpyridine-3-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(5-methylpyridine-3-carbonyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-[(5-methylpyridin-3-yl)carbonyl]-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.1690307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5757545
• LogD (pH = 7.4): 1.2460698
• Log P: 1.6013417
• 摩尔折射率: 110.4116 cm^3
• 极化性: 42.389523 Å^3
• 极化表面积: 92.26 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: 1
• Log P: 1.43
• LOG S: -3.4
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3