2-(8-methoxyquinolin-5-yl)-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 670334
• 分子式: C18H15N3O
• 平均质量: 289.3312
• 单一同位素质量: 289.12151212
• SMILES: c1(nc(c(cc1C#N)C)C)c1c2c(nccc2)c(cc1)OC
• Canonical SMILES: N#Cc1cc(C)c(nc1c1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C18H15N3O/c1-11-9-13(10-19)17(21-12(11)2)15-6-7-16(22-3)18-14(15)5-4-8-20-18/h4-9H,1-3H3
• InChIKey: HVDAOQICLMGOCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methoxyquinolin-5-yl)-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-(8-methoxyquinolin-5-yl)-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-(8-methoxyquinolin-5-yl)-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2888587
• LogD (pH = 7.4): 3.289512
• Log P: 3.2895203
• 摩尔折射率: 84.4041 cm^3
• 极化性: 34.973236 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.86
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 2