6-(8-methylquinolin-5-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 864107
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: c1(c2c(nccc2)c(cc1)C)c1ncc(C(=O)NCCCc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccc(c2c1cccn2)C)NCCCc1ccccn1
• InChI: InChI=1S/C24H22N4O/c1-17-9-11-20(21-8-5-14-26-23(17)21)22-12-10-18(16-28-22)24(29)27-15-4-7-19-6-2-3-13-25-19/h2-3,5-6,8-14,16H,4,7,15H2,1H3,(H,27,29)
• InChIKey: XHKHRDMGLFROLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(8-methylquinolin-5-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(8-methylquinolin-5-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(8-methylquinolin-5-yl)-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.943341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5741518
• LogD (pH = 7.4): 3.6470118
• Log P: 3.647988
• 摩尔折射率: 112.9908 cm^3
• 极化性: 45.907814 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.46
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6