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

• ChemBase编号: 740565
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c12c(nc(nc1N(Cc1nc(cc(c1)C)C)C)C(C)C)n(nc2)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(c1nc(nc2c1cnn2C)C(C)C)C
• InChI: InChI=1S/C18H24N6/c1-11(2)16-21-17(15-9-19-24(6)18(15)22-16)23(5)10-14-8-12(3)7-13(4)20-14/h7-9,11H,10H2,1-6H3
• InChIKey: LPLVAPUZTALKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-6-isopropyl-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(4,6-dimethyl-2-pyridinyl)methyl]-6-isopropyl-N,1-dimethyl-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): 3.284816
• LogD (pH = 7.4): 3.7047272
• Log P: 3.7127771
• 摩尔折射率: 108.0401 cm^3
• 极化性: 36.440327 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.01
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4