N-{2-[(2,8-dimethylquinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 493356
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: Cc1cc(C(=O)NCCNC(=O)c2cccnc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H20N4O2/c1-13-5-3-7-16-17(11-14(2)24-18(13)16)20(26)23-10-9-22-19(25)15-6-4-8-21-12-15/h3-8,11-12H,9-10H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: RSAQOVMTEBWMIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2,8-dimethylquinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(2,8-dimethylquinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: 2,8-dimethyl-N-{2-[(3-pyridinylcarbonyl)amino]ethyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.813792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4990166
• LogD (pH = 7.4): 1.5082545
• Log P: 1.5083731
• 摩尔折射率: 99.4943 cm^3
• 极化性: 38.518604 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.42
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5