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

• ChemBase编号: 684933
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1c(noc1)C1CCN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: c1ccc(nc1)c1ncc(cn1)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C17H18N6O/c1-2-6-18-15(3-1)17-19-9-13(10-20-17)11-23-7-4-14(5-8-23)16-21-12-24-22-16/h1-3,6,9-10,12,14H,4-5,7-8,11H2
• InChIKey: JFOLQAXYOMXDMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.02
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.089305
• LogD (pH = 7.4): 1.5921484
• Log P: 2.0089548
• 摩尔折射率: 101.1839 cm^3
• 极化性: 34.396008 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6