N,N-dimethyl-6-(8-methylquinolin-5-yl)pyridine-3-carboxamide

• ChemBase编号: 350713
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: C(=O)(c1cnc(c2c3c(nccc3)c(cc2)C)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)c1ccc(c2c1cccn2)C)C
• InChI: InChI=1S/C18H17N3O/c1-12-6-8-14(15-5-4-10-19-17(12)15)16-9-7-13(11-20-16)18(22)21(2)3/h4-11H,1-3H3
• InChIKey: HSMGXOPGRGEFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(8-methylquinolin-5-yl)pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-6-(8-methylquinolin-5-yl)pyridine-3-carboxamide
• 别名: N,N-dimethyl-6-(8-methylquinolin-5-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.731281
• LogD (pH = 7.4): 2.757374
• Log P: 2.7577176
• 摩尔折射率: 86.4996 cm^3
• 极化性: 35.364784 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.51
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2