4-[(5-{2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-methylpiperidine

• ChemBase编号: 601573
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12n(nc(c2)C)c(cc(n1)c1nc(no1)CC1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C17H22N6O/c1-11-8-16-18-14(9-12(2)23(16)20-11)17-19-15(21-24-17)10-13-4-6-22(3)7-5-13/h8-9,13H,4-7,10H2,1-3H3
• InChIKey: SSUPLIDWIPANKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-methylpiperidine
• IUPAC传统名: 4-[(5-{2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-methylpiperidine
• 别名: 2,7-dimethyl-5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyrazolo[1,5-a]pyrimidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.49
• 极化表面积: 72.35 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6808245
• LogD (pH = 7.4): 1.0286448
• Log P: 2.488576
• 摩尔折射率: 113.7863 cm^3
• 极化性: 34.93677 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 3