N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 566554
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(=O)n(CC(=O)N(Cc2nc(cc(c2)C)C)C)cccn1
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C15H18N4O2/c1-11-7-12(2)17-13(8-11)9-18(3)14(20)10-19-6-4-5-16-15(19)21/h4-8H,9-10H2,1-3H3
• InChIKey: ATVRWSKICHECHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.20886
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42843398
• LogD (pH = 7.4): -0.07830175
• Log P: -0.07127342
• 摩尔折射率: 79.2419 cm^3
• 极化性: 29.879292 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.25
• LOG S: -1.08
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4