2,4-dimethyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine

• ChemBase编号: 394571
• 分子式: C12H14N4O2
• 平均质量: 246.26516
• 单一同位素质量: 246.11167571
• SMILES: n1c(c2c(nc(nc2)C)C)onc1C1COCC1
• Canonical SMILES: Cc1ncc(c(n1)C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H14N4O2/c1-7-10(5-13-8(2)14-7)12-15-11(16-18-12)9-3-4-17-6-9/h5,9H,3-4,6H2,1-2H3
• InChIKey: JBNVHTGHLSSVGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• 别名: 2,4-dimethyl-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine

理论计算性质

JChem

• 摩尔折射率: 76.276 cm^3
• 极化性: 24.755579 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1738867
• LogD (pH = 7.4): 1.174126
• Log P: 1.1741291

Provided by Chembridge

• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.39