1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 726689
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C17H23N7O2/c1-11-14-15(23(2)21-11)18-10-19-16(14)24-7-4-5-12(9-24)17-20-13(22-26-17)6-8-25-3/h10,12H,4-9H2,1-3H3
• InChIKey: WKRHGLAYGFAHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 4-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.86934245
• LogD (pH = 7.4): 1.6190313
• Log P: 1.6465397
• 摩尔折射率: 109.7158 cm^3
• 极化性: 36.154316 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.33
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5