2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 655784
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(C(=O)NCCNc2ncccc2C)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCNc1ncccc1C)C
• InChI: InChI=1S/C19H26N4O/c1-14-7-5-9-16(13-14)17(23(3)4)19(24)22-12-11-21-18-15(2)8-6-10-20-18/h5-10,13,17H,11-12H2,1-4H3,(H,20,21)(H,22,24)
• InChIKey: QTAUNRXEZJDTEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.498719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41001242
• LogD (pH = 7.4): 2.247379
• Log P: 2.6994426
• 摩尔折射率: 99.6713 cm^3
• 极化性: 37.480705 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