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

• ChemBase编号: 851005
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: n1c(noc1c1cnc(nc1)C1CC1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C13H14N4O2/c1-2-8(1)11-14-5-10(6-15-11)13-16-12(17-19-13)9-3-4-18-7-9/h5-6,8-9H,1-4,7H2
• InChIKey: ODHYTEFOFHYBEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• 别名: 2-cyclopropyl-5-[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): 1.688592
• LogD (pH = 7.4): 1.6885983
• Log P: 1.6885984
• 摩尔折射率: 79.0837 cm^3
• 极化性: 25.947145 Å^3
• 极化表面积: 73.93 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: 0.37
• LOG S: -1.4
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 3