6-cyclopentyl-N,1-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 548045
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c12c(nc(nc1N(CCc1nc(on1)C(C)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H27N7O/c1-12(2)19-21-15(24-27-19)9-10-25(3)17-14-11-20-26(4)18(14)23-16(22-17)13-7-5-6-8-13/h11-13H,5-10H2,1-4H3
• InChIKey: PPVHUFVRUANGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.3370323
• LogD (pH = 7.4): 4.337123
• Log P: 4.337124
• 摩尔折射率: 116.9546 cm^3
• 极化性: 39.102623 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -5.84
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6