2-(dimethylamino)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(4-methylphenyl)acetamide

• ChemBase编号: 346562
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(CNC(=O)C(c2ccc(cc2)C)N(C)C)cccn1)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCc1cccnc1N(C)C)C
• InChI: InChI=1S/C19H26N4O/c1-14-8-10-15(11-9-14)17(22(2)3)19(24)21-13-16-7-6-12-20-18(16)23(4)5/h6-12,17H,13H2,1-5H3,(H,21,24)
• InChIKey: ZAKHHVNLXJDKEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.306722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12279942
• LogD (pH = 7.4): 2.4246078
• Log P: 2.744039
• 摩尔折射率: 99.3885 cm^3
• 极化性: 37.55381 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.86
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6