2-(dimethylamino)-N-[(4,6-dimethylpyridin-3-yl)methyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 656770
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(C(C(=O)NCc2c(cc(nc2)C)C)N(C)C)cc(ccc1)C
• Canonical SMILES: Cc1ncc(c(c1)C)CNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C19H25N3O/c1-13-7-6-8-16(9-13)18(22(4)5)19(23)21-12-17-11-20-15(3)10-14(17)2/h6-11,18H,12H2,1-5H3,(H,21,23)
• InChIKey: GYOWOSZDYSFAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(4,6-dimethylpyridin-3-yl)methyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(4,6-dimethylpyridin-3-yl)methyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.325002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.035689995
• LogD (pH = 7.4): 2.3710358
• Log P: 2.6863294
• 摩尔折射率: 94.2791 cm^3
• 极化性: 36.266846 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