N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylquinoxaline-5-carboxamide

• ChemBase编号: 620211
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(C(=O)N(Cc2nc(cc(c2)C)C)C)c2nccnc2ccc1
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1cccc2c1nccn2)C
• InChI: InChI=1S/C18H18N4O/c1-12-9-13(2)21-14(10-12)11-22(3)18(23)15-5-4-6-16-17(15)20-8-7-19-16/h4-10H,11H2,1-3H3
• InChIKey: PFYUTNUOHKOUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylquinoxaline-5-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylquinoxaline-5-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylquinoxaline-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4731352
• LogD (pH = 7.4): 1.8231113
• Log P: 1.830135
• 摩尔折射率: 87.8884 cm^3
• 极化性: 34.808144 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: -0.04
• LOG S: -1.41
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3