6-methyl-2-{2-[(propan-2-yl)carbamoyl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 776216
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c(C(=O)N)ccc(n1)C)c1c(C(=O)NC(C)C)cccc1
• Canonical SMILES: CC(NC(=O)c1ccccc1c1nc(C)ccc1C(=O)N)C
• InChI: InChI=1S/C17H19N3O2/c1-10(2)19-17(22)13-7-5-4-6-12(13)15-14(16(18)21)9-8-11(3)20-15/h4-10H,1-3H3,(H2,18,21)(H,19,22)
• InChIKey: GZGBUGDBNBJMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{2-[(propan-2-yl)carbamoyl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: 2-[2-(isopropylcarbamoyl)phenyl]-6-methylpyridine-3-carboxamide
• 别名: 2-{2-[(isopropylamino)carbonyl]phenyl}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.338483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.614736
• LogD (pH = 7.4): 1.6183131
• Log P: 1.6183589
• 摩尔折射率: 85.4777 cm^3
• 极化性: 33.341827 Å^3
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.38
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 4