4,6-dimethyl-1-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 477253
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: c1(=O)n(c(cc(n1)C)C)Cc1nc(no1)C1COCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C13H16N4O3/c1-8-5-9(2)17(13(18)14-8)6-11-15-12(16-20-11)10-3-4-19-7-10/h5,10H,3-4,6-7H2,1-2H3
• InChIKey: YVWCZUPNDFNTHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6128399
• LogD (pH = 7.4): 0.61283994
• Log P: 0.61283994
• 摩尔折射率: 73.4469 cm^3
• 极化性: 26.648058 Å^3
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.78
• LOG S: -1.86
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3