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

• ChemBase编号: 475367
• 分子式: C19H17N5O4S
• 平均质量: 411.43438
• 单一同位素质量: 411.10012505
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2c(CN(C(=O)c3ncc(nc3)O)CC2)cc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C19H17N5O4S/c25-18-11-21-17(10-22-18)19(26)24-7-5-13-8-16(4-3-14(13)12-24)29(27,28)23-15-2-1-6-20-9-15/h1-4,6,8-11,23H,5,7,12H2,(H,22,25)
• InChIKey: FVACFUGDFDMYCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.1673694
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5361898
• LogD (pH = 7.4): 0.18972993
• Log P: 0.5469904
• 摩尔折射率: 105.1359 cm^3
• 极化性: 40.413944 Å^3
• 极化表面积: 125.38 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: 7
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.71
• 极化表面积: 125.38 Å^2
• 可自由旋转的化学键: 3