N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 506676
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1(C(=O)CCC1)CC(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(CN1CCCC1=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H20N4O2/c1-10-8-11(2)17-12(16-10)5-6-15-13(19)9-18-7-3-4-14(18)20/h8H,3-7,9H2,1-2H3,(H,15,19)
• InChIKey: SLZTUFLZOUUQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.055537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5014595
• LogD (pH = 7.4): -0.5007065
• Log P: -0.5006969
• 摩尔折射率: 74.6281 cm^3
• 极化性: 28.520277 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.0
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5