N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 342216
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: C1(=O)N(CC(=O)NC(c2c(nc(nc2)c2ccncc2)C)C)CCO1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)CN1CCOC1=O
• InChI: InChI=1S/C17H19N5O3/c1-11(20-15(23)10-22-7-8-25-17(22)24)14-9-19-16(21-12(14)2)13-3-5-18-6-4-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,23)
• InChIKey: IJKSEPALOJWHLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.5396385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41948056
• LogD (pH = 7.4): 0.4221733
• Log P: 0.42220804
• 摩尔折射率: 100.2588 cm^3
• 极化性: 34.982536 Å^3
• 极化表面积: 97.31 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: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.16
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5