3-{[1-(pyridin-3-yl)propan-2-yl]amino}-N-(2,4,6-trimethylphenyl)propanamide

• ChemBase编号: 380196
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(NC(=O)CCNC(Cc2cnccc2)C)c(cc(cc1C)C)C
• Canonical SMILES: CC(Cc1cccnc1)NCCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C20H27N3O/c1-14-10-15(2)20(16(3)11-14)23-19(24)7-9-22-17(4)12-18-6-5-8-21-13-18/h5-6,8,10-11,13,17,22H,7,9,12H2,1-4H3,(H,23,24)
• InChIKey: JIRRYDZUGKHWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(pyridin-3-yl)propan-2-yl]amino}-N-(2,4,6-trimethylphenyl)propanamide
• IUPAC传统名: 3-{[1-(pyridin-3-yl)propan-2-yl]amino}-N-(2,4,6-trimethylphenyl)propanamide
• 别名: N-mesityl-3-[(1-methyl-2-pyridin-3-ylethyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 14.865938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5472205
• LogD (pH = 7.4): 1.7254717
• Log P: 3.7087204
• 摩尔折射率: 100.5078 cm^3
• 极化性: 38.029934 Å^3
• 极化表面积: 54.02 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: 2.01
• LOG S: -1.99
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7