N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 831115
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N(C(c1c(ccc(c1)C)C)c1cnccc1)C(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NC(c1cc(C)ccc1C)c1cccnc1
• InChI: InChI=1S/C21H22N4O/c1-14-6-7-15(2)18(11-14)20(17-5-4-9-23-13-17)25-21(26)16-8-10-24-19(12-16)22-3/h4-13,20H,1-3H3,(H,22,24)(H,25,26)
• InChIKey: XFPZNPFCVVZXGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.810655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.058122
• LogD (pH = 7.4): 3.2128134
• Log P: 3.215009
• 摩尔折射率: 105.2044 cm^3
• 极化性: 38.899536 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.85
• LOG S: -3.71
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5