N-benzyl-N-[2-(dimethylamino)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 678948
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(=O)n(CC(=O)N(Cc2ccccc2)CCN(C)C)cccn1
• Canonical SMILES: CN(CCN(C(=O)Cn1cccnc1=O)Cc1ccccc1)C
• InChI: InChI=1S/C17H22N4O2/c1-19(2)11-12-20(13-15-7-4-3-5-8-15)16(22)14-21-10-6-9-18-17(21)23/h3-10H,11-14H2,1-2H3
• InChIKey: OYPCZNRVWZCKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[2-(dimethylamino)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-benzyl-N-[2-(dimethylamino)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-benzyl-N-[2-(dimethylamino)ethyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.178179
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4154522
• LogD (pH = 7.4): -0.660056
• Log P: 0.43878007
• 摩尔折射率: 90.3074 cm^3
• 极化性: 34.283764 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.06
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7