2-(5-methylpyrazine-2-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 505405
• 分子式: C20H19N5O3S
• 平均质量: 409.46156
• 单一同位素质量: 409.12086049
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)c3ncc(nc3)C)CCc2cc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C20H19N5O3S/c1-14-10-23-19(12-22-14)20(26)25-8-6-15-4-5-18(9-16(15)13-25)29(27,28)24-17-3-2-7-21-11-17/h2-5,7,9-12,24H,6,8,13H2,1H3
• InChIKey: YIPQNZNOPDMEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methylpyrazine-2-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(5-methylpyrazine-2-carbonyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-[(5-methylpyrazin-2-yl)carbonyl]-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.161395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3765548
• LogD (pH = 7.4): 0.028978536
• Log P: 0.38746837
• 摩尔折射率: 107.433 cm^3
• 极化性: 41.525955 Å^3
• 极化表面积: 105.15 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: 1
• Log P: 1.04
• LOG S: -3.07
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 3