N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase编号: 836161
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C(C)(C)C)cccn1
• Canonical SMILES: O=C(C(C)(C)C)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H25N3O/c1-19(2,3)18(23)21-13-16-11-8-12-20-17(16)22(4)14-15-9-6-5-7-10-15/h5-12H,13-14H2,1-4H3,(H,21,23)
• InChIKey: HCYHEUFMYNHGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2,2-dimethylpropanamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2,2-dimethylpropanamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.590198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2381136
• LogD (pH = 7.4): 3.9030166
• Log P: 3.9266994
• 摩尔折射率: 94.8754 cm^3
• 极化性: 36.109783 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.08
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6