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

• ChemBase编号: 503421
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(NC(=O)CCC(=O)NCCNc2cnccc2)c(cc(cc1C)C)C
• Canonical SMILES: O=C(CCC(=O)Nc1c(C)cc(cc1C)C)NCCNc1cccnc1
• InChI: InChI=1S/C20H26N4O2/c1-14-11-15(2)20(16(3)12-14)24-19(26)7-6-18(25)23-10-9-22-17-5-4-8-21-13-17/h4-5,8,11-13,22H,6-7,9-10H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: YFPMDYHMJXTOFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.822895
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7731533
• LogD (pH = 7.4): 2.0442607
• Log P: 2.049643
• 摩尔折射率: 105.7827 cm^3
• 极化性: 38.91289 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: 2.08
• LOG S: -3.56
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 8