6-[4-(1-cyano-1-methylethyl)phenyl]-N-methylpyridine-2-carboxamide

• ChemBase编号: 588032
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n1c(C(=O)NC)cccc1c1ccc(C(C#N)(C)C)cc1
• Canonical SMILES: CNC(=O)c1cccc(n1)c1ccc(cc1)C(C#N)(C)C
• InChI: InChI=1S/C17H17N3O/c1-17(2,11-18)13-9-7-12(8-10-13)14-5-4-6-15(20-14)16(21)19-3/h4-10H,1-3H3,(H,19,21)
• InChIKey: ZUKOOXYKLALIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1-cyano-1-methylethyl)phenyl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: 6-[4-(1-cyano-1-methylethyl)phenyl]-N-methylpyridine-2-carboxamide
• 别名: 6-[4-(1-cyano-1-methylethyl)phenyl]-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.788528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0435092
• LogD (pH = 7.4): 3.0435135
• Log P: 3.0435135
• 摩尔折射率: 81.6308 cm^3
• 极化性: 32.281208 Å^3
• 极化表面积: 65.78 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.88
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3