2,6-dimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 646300
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: C1(=O)N(CCNC(=O)c2nc(nc(c2)C)C)CCO1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C12H16N4O3/c1-8-7-10(15-9(2)14-8)11(17)13-3-4-16-5-6-19-12(16)18/h7H,3-6H2,1-2H3,(H,13,17)
• InChIKey: ZGOVENXSMSVKTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0979805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09656872
• LogD (pH = 7.4): -0.096454814
• Log P: -0.09645328
• 摩尔折射率: 67.4862 cm^3
• 极化性: 25.400652 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.81
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4