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

• ChemBase编号: 553718
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c12c(nc(nc1N(CCn1c(ncc1)C)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1ccncc1)CCn1ccnc1C
• InChI: InChI=1S/C18H20N8/c1-13-20-8-9-26(13)11-10-24(2)17-15-12-21-25(3)18(15)23-16(22-17)14-4-6-19-7-5-14/h4-9,12H,10-11H2,1-3H3
• InChIKey: QLFFDNQGSOKERV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-6-(4-pyridinyl)-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): 0.76483124
• LogD (pH = 7.4): 1.6195312
• Log P: 1.8673904
• 摩尔折射率: 122.2835 cm^3
• 极化性: 38.084534 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.31
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5