N-benzyl-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 833649
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(N(Cc1ccccc1)CCN(C)C)c1cnc(nc1)C
• Canonical SMILES: CN(CCN(C(=O)c1cnc(nc1)C)Cc1ccccc1)C
• InChI: InChI=1S/C17H22N4O/c1-14-18-11-16(12-19-14)17(22)21(10-9-20(2)3)13-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13H2,1-3H3
• InChIKey: DDNCZYVZLAPMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-benzyl-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-5-carboxamide
• 别名: N-benzyl-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3514171
• LogD (pH = 7.4): 0.4314265
• Log P: 1.5302775
• 摩尔折射率: 88.8502 cm^3
• 极化性: 33.465885 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.08
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6