2-(dimethylamino)-2-(2-methylphenyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 397852
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(C(=O)NCCNc1nccc(c1)C)(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCNc1nccc(c1)C)C
• InChI: InChI=1S/C19H26N4O/c1-14-9-10-20-17(13-14)21-11-12-22-19(24)18(23(3)4)16-8-6-5-7-15(16)2/h5-10,13,18H,11-12H2,1-4H3,(H,20,21)(H,22,24)
• InChIKey: YBAKETMGZJYIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.487973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5566899
• LogD (pH = 7.4): 2.1021605
• Log P: 2.6994426
• 摩尔折射率: 99.6713 cm^3
• 极化性: 37.479378 Å^3
• 极化表面积: 57.26 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: 2.77
• LOG S: -3.95
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7