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

• ChemBase编号: 546709
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(C(=O)NCCNc1c(cncc1)C)(c1c(C)cccc1)N(C)C
• Canonical SMILES: Cc1cnccc1NCCNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C19H26N4O/c1-14-7-5-6-8-16(14)18(23(3)4)19(24)22-12-11-21-17-9-10-20-13-15(17)2/h5-10,13,18H,11-12H2,1-4H3,(H,20,21)(H,22,24)
• InChIKey: JGYUUOJQCSEEGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.466819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7788664
• LogD (pH = 7.4): 0.8695057
• Log P: 2.104985
• 摩尔折射率: 99.3578 cm^3
• 极化性: 37.47671 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: 2.79
• LOG S: -3.96
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7