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

• ChemBase编号: 392598
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1c(noc1c1cnc(nc1)N1CCCC1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C14H17N5O2/c1-2-5-19(4-1)14-15-7-11(8-16-14)13-17-12(18-21-13)10-3-6-20-9-10/h7-8,10H,1-6,9H2
• InChIKey: PDYYRRVTPDGJMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6177878
• LogD (pH = 7.4): 1.6178399
• Log P: 1.6178406
• 摩尔折射率: 88.9757 cm^3
• 极化性: 29.0066 Å^3
• 极化表面积: 77.17 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: 1.56
• LOG S: -2.63
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 3