2-(4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 366984
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1c(noc1CN1CCN(c2ncccn2)CC1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H20N6O2/c1-3-16-15(17-4-1)21-7-5-20(6-8-21)10-13-18-14(19-23-13)12-2-9-22-11-12/h1,3-4,12H,2,5-11H2
• InChIKey: BHZJUECECMNACV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.61833805
• LogD (pH = 7.4): 0.9057667
• Log P: 0.910993
• 摩尔折射率: 86.3228 cm^3
• 极化性: 31.701637 Å^3
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.16
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 4