2-(dimethylamino)-N-[(2,6-dimethylpyridin-4-yl)methyl]-2-(4-methylphenyl)acetamide

• ChemBase编号: 515738
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCc1cc(nc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)NCc1cc(C)nc(c1)C)N(C)C
• InChI: InChI=1S/C19H25N3O/c1-13-6-8-17(9-7-13)18(22(4)5)19(23)20-12-16-10-14(2)21-15(3)11-16/h6-11,18H,12H2,1-5H3,(H,20,23)
• InChIKey: YKOFHTAVKIEQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(2,6-dimethylpyridin-4-yl)methyl]-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(2,6-dimethylpyridin-4-yl)methyl]-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(2,6-dimethyl-4-pyridinyl)methyl]-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.338795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.52960175
• LogD (pH = 7.4): 1.9668651
• Log P: 2.3042781
• 摩尔折射率: 93.8294 cm^3
• 极化性: 36.26821 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.66
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5