N-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)pyridine-3-carboxamide

• ChemBase编号: 571894
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(nc(cc1O)CNCCNC(=O)c1cnccc1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H22N4O2/c1-13-8-14(2)19-17(9-13)18(25)10-16(24-19)12-22-6-7-23-20(26)15-4-3-5-21-11-15/h3-5,8-11,22H,6-7,12H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: LKSMOWLLLAOTED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)pyridine-3-carboxamide
• 别名: N-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 10.548165
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.11077049
• LogD (pH = 7.4): 1.7601596
• Log P: 2.1523635
• 摩尔折射率: 100.6756 cm^3
• 极化性: 39.657875 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 2.86
• LOG S: -4.2
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6