N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 447181
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(c1c(nccc1)NC)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: CNc1ncccc1C(=O)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C19H24N4O2/c1-12-13(18(25)23-19(2,3)4)8-6-10-15(12)22-17(24)14-9-7-11-21-16(14)20-5/h6-11H,1-5H3,(H,20,21)(H,22,24)(H,23,25)
• InChIKey: HMXHVIPARAYCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-2-(methylamino)pyridine-3-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.783481
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.01857
• LogD (pH = 7.4): 3.2033854
• Log P: 3.2063913
• 摩尔折射率: 102.7638 cm^3
• 极化性: 36.985683 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 2.39
• LOG S: -3.72
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5