N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 839166
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: n1c(C(=O)N(Cc2c(cncc2)C)C)ccc2c1nccc2
• Canonical SMILES: CN(C(=O)c1ccc2c(n1)nccc2)Cc1ccncc1C
• InChI: InChI=1S/C17H16N4O/c1-12-10-18-9-7-14(12)11-21(2)17(22)15-6-5-13-4-3-8-19-16(13)20-15/h3-10H,11H2,1-2H3
• InChIKey: WDTQTTLAGJMSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1,8-naphthyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1,8-naphthyridine-2-carboxamide
• 别名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1,8-naphthyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6667016
• LogD (pH = 7.4): 1.936941
• Log P: 1.9422975
• 摩尔折射率: 85.3919 cm^3
• 极化性: 32.35525 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: 0.29
• LOG S: -1.59
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3