N,1-dimethyl-N-[2-(oxan-4-yl)ethyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 748889
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c12c(nc(nc1N(CCC1CCOCC1)C)C(C)C)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C(C)C)CCC1CCOCC1
• InChI: InChI=1S/C17H27N5O/c1-12(2)15-19-16(14-11-18-22(4)17(14)20-15)21(3)8-5-13-6-9-23-10-7-13/h11-13H,5-10H2,1-4H3
• InChIKey: DBJDRNGPGAJJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-(oxan-4-yl)ethyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N,1-dimethyl-N-[2-(oxan-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-N,1-dimethyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0507333
• LogD (pH = 7.4): 3.0508404
• Log P: 3.0508418
• 摩尔折射率: 104.4454 cm^3
• 极化性: 35.230988 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.67
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5