6-(8-methoxy-2-methylquinolin-5-yl)-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 411099
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(nc(c2c3c(nc(cc3)C)c(cc2)OC)cnc1)C(=O)N(C)C
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C18H18N4O2/c1-11-5-6-13-12(7-8-16(24-4)17(13)20-11)14-9-19-10-15(21-14)18(23)22(2)3/h5-10H,1-4H3
• InChIKey: AGAPOJWEMHPLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(8-methoxy-2-methylquinolin-5-yl)-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-(8-methoxy-2-methylquinolin-5-yl)-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-(8-methoxy-2-methylquinolin-5-yl)-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3840395
• LogD (pH = 7.4): 1.3861461
• Log P: 1.386173
• 摩尔折射率: 89.9842 cm^3
• 极化性: 36.93299 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.37
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3