4-sulfamoyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}butanamide

• ChemBase编号: 728354
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(N)CCCC(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(NCc1cccnc1N1CCc2c(C1)cccc2)CCCS(=O)(=O)N
• InChI: InChI=1S/C19H24N4O3S/c20-27(25,26)12-4-8-18(24)22-13-16-7-3-10-21-19(16)23-11-9-15-5-1-2-6-17(15)14-23/h1-3,5-7,10H,4,8-9,11-14H2,(H,22,24)(H2,20,25,26)
• InChIKey: GCYHUHNOHLYLFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-sulfamoyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}butanamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-4-sulfamoylbutanamide
• 别名: 4-(aminosulfonyl)-N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 11.70082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34878358
• LogD (pH = 7.4): 0.98923415
• Log P: 1.0109941
• 摩尔折射率: 105.5686 cm^3
• 极化性: 40.62093 Å^3
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.34
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 7