N,N-dimethyl-1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 660245
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12c(nc(nc1N1CCC(CC1)N(C)C)CCc1ccccc1)n(nc2)C
• Canonical SMILES: CN(C1CCN(CC1)c1nc(CCc2ccccc2)nc2c1cnn2C)C
• InChI: InChI=1S/C21H28N6/c1-25(2)17-11-13-27(14-12-17)21-18-15-22-26(3)20(18)23-19(24-21)10-9-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3
• InChIKey: UWGJOIZLBYTEMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N,N-dimethyl-1-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-amine
• 别名: N,N-dimethyl-1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22432005
• LogD (pH = 7.4): 1.0747075
• Log P: 3.4359465
• 摩尔折射率: 122.0465 cm^3
• 极化性: 41.91201 Å^3
• 极化表面积: 50.08 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: 1.8
• LOG S: -2.39
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5