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

• ChemBase编号: 570885
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(noc1C)C1CN(Cc2cnc(nc2)c2ncccc2)CCC1
• Canonical SMILES: Cc1onc(n1)C1CCCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H20N6O/c1-13-22-17(23-25-13)15-5-4-8-24(12-15)11-14-9-20-18(21-10-14)16-6-2-3-7-19-16/h2-3,6-7,9-10,15H,4-5,8,11-12H2,1H3
• InChIKey: OTTTVSHQMVWJHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.30785164
• LogD (pH = 7.4): 1.9844427
• Log P: 2.3927608
• 摩尔折射率: 105.4706 cm^3
• 极化性: 36.15748 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.42
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4