2,4-dimethyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine

• ChemBase编号: 637230
• 分子式: C12H14N4O2
• 平均质量: 246.26516
• 单一同位素质量: 246.11167571
• SMILES: n1c(onc1C1COCC1)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)c1onc(n1)C1CCOC1
• InChI: InChI=1S/C12H14N4O2/c1-7-5-10(14-8(2)13-7)12-15-11(16-18-12)9-3-4-17-6-9/h5,9H,3-4,6H2,1-2H3
• InChIKey: XUKAROSLRBTVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• 别名: 2,4-dimethyl-6-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5612293
• LogD (pH = 7.4): 1.561242
• Log P: 1.5612422
• 摩尔折射率: 75.904 cm^3
• 极化性: 24.764122 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.9
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 2