2-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 788608
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(nc(cc2O)CN(Cc2ncc(cc2)CC)C)ccc(c1)C(=O)N
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1cc(O)c2c(n1)ccc(c2)C(=O)N)C
• InChI: InChI=1S/C20H22N4O2/c1-3-13-4-6-15(22-10-13)11-24(2)12-16-9-19(25)17-8-14(20(21)26)5-7-18(17)23-16/h4-10H,3,11-12H2,1-2H3,(H2,21,26)(H,23,25)
• InChIKey: BQBJCLXDQYARLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide
• 别名: 2-{[[(5-ethylpyridin-2-yl)methyl](methyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.593538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8537377
• LogD (pH = 7.4): 2.2352898
• Log P: 2.2471068
• 摩尔折射率: 100.6348 cm^3
• 极化性: 39.733135 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.29
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 6