3-[2-({[(4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase编号: 472535
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(Nc1c(CCC(=O)NC)cccc1)NCc1c(cc(nc1)C)C
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NCc1cnc(cc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-10-14(2)21-11-16(13)12-22-19(25)23-17-7-5-4-6-15(17)8-9-18(24)20-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,24)(H2,22,23,25)
• InChIKey: NWEQKEDHCQBTJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[(4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC传统名: 3-[2-({[(4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• 别名: 3-{2-[({[(4,6-dimethylpyridin-3-yl)methyl]amino}carbonyl)amino]phenyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.258196
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9574133
• LogD (pH = 7.4): 1.7178293
• Log P: 1.7517294
• 摩尔折射率: 99.2103 cm^3
• 极化性: 37.136417 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.17
• LOG S: -1.38
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6