2-(4-methylpyrimidine-5-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 621682
• 分子式: C20H24N4O4S
• 平均质量: 416.49396
• 单一同位素质量: 416.15182627
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3c(ncnc3)C)CCc2cc1)NCC1OCCC1
• Canonical SMILES: O=C(c1cncnc1C)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C20H24N4O4S/c1-14-19(11-21-13-22-14)20(25)24-7-6-15-4-5-18(9-16(15)12-24)29(26,27)23-10-17-3-2-8-28-17/h4-5,9,11,13,17,23H,2-3,6-8,10,12H2,1H3
• InChIKey: BKZGQBMSVRWSID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpyrimidine-5-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(4-methylpyrimidine-5-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-[(4-methylpyrimidin-5-yl)carbonyl]-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.107238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49172387
• LogD (pH = 7.4): 0.49100107
• Log P: 0.49175555
• 摩尔折射率: 109.4171 cm^3
• 极化性: 42.03076 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -3.15
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4