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

• ChemBase编号: 505950
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)Nc1cc(CCC(=O)N(C)C)ccc1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Nc1cccc(c1)CCC(=O)N(C)C)C
• InChI: InChI=1S/C21H28N4O3/c1-14-11-15(2)23-20(28-5)18(14)13-22-21(27)24-17-8-6-7-16(12-17)9-10-19(26)25(3)4/h6-8,11-12H,9-10,13H2,1-5H3,(H2,22,24,27)
• InChIKey: YKPMCZTTWYJFDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.495659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.385675
• LogD (pH = 7.4): 2.411847
• Log P: 2.4121916
• 摩尔折射率: 110.8837 cm^3
• 极化性: 41.50566 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.86
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7