6-cyano-N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]pyridine-3-carboxamide

• ChemBase编号: 363621
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(c1cnc(C#N)cc1)Nc1cc(c(NC(=O)C(C)(C)C)cc1)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)Nc1ccc(c(c1)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C19H20N4O2/c1-12-9-14(7-8-16(12)23-18(25)19(2,3)4)22-17(24)13-5-6-15(10-20)21-11-13/h5-9,11H,1-4H3,(H,22,24)(H,23,25)
• InChIKey: WCMFFDWHSISOKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]pyridine-3-carboxamide
• 别名: 6-cyano-N-{4-[(2,2-dimethylpropanoyl)amino]-3-methylphenyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 12.63561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6400726
• LogD (pH = 7.4): 3.6400704
• Log P: 3.6400728
• 摩尔折射率: 98.3908 cm^3
• 极化性: 36.047398 Å^3
• 极化表面积: 94.88 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.45
• 极化表面积: 94.88 Å^2
• 可自由旋转的化学键: 4