2-[4-(1-cyano-1-methylethyl)phenyl]pyridine-4-carboxamide

• ChemBase编号: 350023
• 分子式: C16H15N3O
• 平均质量: 265.3098
• 单一同位素质量: 265.12151212
• SMILES: C(=O)(c1cc(ncc1)c1ccc(C(C#N)(C)C)cc1)N
• Canonical SMILES: N#CC(c1ccc(cc1)c1nccc(c1)C(=O)N)(C)C
• InChI: InChI=1S/C16H15N3O/c1-16(2,10-17)13-5-3-11(4-6-13)14-9-12(15(18)20)7-8-19-14/h3-9H,1-2H3,(H2,18,20)
• InChIKey: YPWTXUNAVYAEBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4331172
• LogD (pH = 7.4): 2.4339762
• Log P: 2.4339871
• 摩尔折射率: 77.1061 cm^3
• 极化性: 30.43047 Å^3
• 极化表面积: 79.77 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: 1.55
• LOG S: -2.72
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 3