N-cyclopropyl-2-[2-(methylcarbamoyl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 415677
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(c(c2c(C(=O)NC)cccc2)nccc1)C(=O)NC1CC1
• Canonical SMILES: CNC(=O)c1ccccc1c1ncccc1C(=O)NC1CC1
• InChI: InChI=1S/C17H17N3O2/c1-18-16(21)13-6-3-2-5-12(13)15-14(7-4-10-19-15)17(22)20-11-8-9-11/h2-7,10-11H,8-9H2,1H3,(H,18,21)(H,20,22)
• InChIKey: VLKRXNGQODFKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[2-(methylcarbamoyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[2-(methylcarbamoyl)phenyl]pyridine-3-carboxamide
• 别名: N-cyclopropyl-2-{2-[(methylamino)carbonyl]phenyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.482794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.402228
• LogD (pH = 7.4): 1.4028385
• Log P: 1.4028463
• 摩尔折射率: 83.8267 cm^3
• 极化性: 32.688015 Å^3
• 极化表面积: 71.09 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: 0.51
• LOG S: -1.79
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4