2-(dimethylamino)-2-(4-methylphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 706807
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCCNc1ncccc1C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCNc1ncccc1C)C
• InChI: InChI=1S/C19H26N4O/c1-14-7-9-16(10-8-14)17(23(3)4)19(24)22-13-12-21-18-15(2)6-5-11-20-18/h5-11,17H,12-13H2,1-4H3,(H,20,21)(H,22,24)
• InChIKey: PBYYIWCJBDFOMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• 别名: 2-(dimethylamino)-2-(4-methylphenyl)-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.498362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.429154
• LogD (pH = 7.4): 2.2377932
• Log P: 2.6994426
• 摩尔折射率: 99.6713 cm^3
• 极化性: 37.480663 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