N'-[1-(pyridin-4-yl)propan-2-yl]-N-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 487641
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(NC(=O)CCC(=O)NC(Cc2ccncc2)C)c(cc(cc1C)C)C
• Canonical SMILES: CC(Cc1ccncc1)NC(=O)CCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H27N3O2/c1-14-11-15(2)21(16(3)12-14)24-20(26)6-5-19(25)23-17(4)13-18-7-9-22-10-8-18/h7-12,17H,5-6,13H2,1-4H3,(H,23,25)(H,24,26)
• InChIKey: XXXWVDUEWHSZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[1-(pyridin-4-yl)propan-2-yl]-N-(2,4,6-trimethylphenyl)butanediamide
• IUPAC传统名: N'-[1-(pyridin-4-yl)propan-2-yl]-N-(2,4,6-trimethylphenyl)succinamide
• 别名: N-mesityl-N'-(1-methyl-2-pyridin-4-ylethyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.80645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.088648
• LogD (pH = 7.4): 3.2031188
• Log P: 3.2048535
• 摩尔折射率: 105.2863 cm^3
• 极化性: 39.611637 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -1.84
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7