2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase编号: 337330
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H21N5O4/c1-9-11(15(23)19-10(2)18-9)8-14(22)17-6-5-13-20-16(25-21-13)12-4-3-7-24-12/h12H,3-8H2,1-2H3,(H,17,22)(H,18,19,23)
• InChIKey: WSDAAUOCXKPKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.2171955
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.37924105
• LogD (pH = 7.4): -0.38515878
• Log P: -0.37916216
• 摩尔折射率: 90.1304 cm^3
• 极化性: 33.494358 Å^3
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.34
• LOG S: -1.9
• 极化表面积: 123.0 Å^2
• 可自由旋转的化学键: 6