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

• ChemBase编号: 623923
• 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)c3cnc(nc3)C)CCc2cc1)NCC1OCCC1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C20H24N4O4S/c1-14-21-10-17(11-22-14)20(25)24-7-6-15-4-5-19(9-16(15)13-24)29(26,27)23-12-18-3-2-8-28-18/h4-5,9-11,18,23H,2-3,6-8,12-13H2,1H3
• InChIKey: RQEMNFBYXZDWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpyrimidine-5-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2-methylpyrimidine-5-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-[(2-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): 0.78395236
• LogD (pH = 7.4): 0.7832022
• Log P: 0.78398037
• 摩尔折射率: 109.45 cm^3
• 极化性: 42.03155 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: -0.64
• LOG S: -3.0
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4