N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}-N-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 626278
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(NC(=O)CCC(=O)NCCNc2ncccc2C)c(cc(cc1C)C)C
• Canonical SMILES: O=C(CCC(=O)Nc1c(C)cc(cc1C)C)NCCNc1ncccc1C
• InChI: InChI=1S/C21H28N4O2/c1-14-12-16(3)20(17(4)13-14)25-19(27)8-7-18(26)22-10-11-24-21-15(2)6-5-9-23-21/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,22,26)(H,23,24)(H,25,27)
• InChIKey: MLSJDJBUKPKCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}-N-(2,4,6-trimethylphenyl)butanediamide
• IUPAC传统名: N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}-N-(2,4,6-trimethylphenyl)succinamide
• 别名: N-mesityl-N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}succinamide

理论计算性质

JChem

• Acid pKa: 14.834104
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9046732
• LogD (pH = 7.4): 2.987051
• Log P: 3.157522
• 摩尔折射率: 111.1374 cm^3
• 极化性: 40.677216 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.58
• LOG S: -4.09
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 8