3-(8-methoxy-2-methylquinolin-5-yl)pyrazine-2-carbonitrile

• ChemBase编号: 444449
• 分子式: C16H12N4O
• 平均质量: 276.29268
• 单一同位素质量: 276.10111102
• SMILES: c1(c2c(nc(cc2)C)c(cc1)OC)c1c(C#N)nccn1
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1nccnc1C#N
• InChI: InChI=1S/C16H12N4O/c1-10-3-4-12-11(5-6-14(21-2)16(12)20-10)15-13(9-17)18-7-8-19-15/h3-8H,1-2H3
• InChIKey: HWEWVWDYYDJPGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methylquinolin-5-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(8-methoxy-2-methylquinolin-5-yl)pyrazine-2-carbonitrile
• 别名: 3-(8-methoxy-2-methylquinolin-5-yl)pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9422361
• LogD (pH = 7.4): 1.944251
• Log P: 1.9442767
• 摩尔折射率: 76.834 cm^3
• 极化性: 32.280865 Å^3
• 极化表面积: 71.69 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: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.39
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 2