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

• ChemBase编号: 782131
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c12c(nc(nc1N(Cc1c(cncc1)C)C)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N(Cc2ccncc2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H20N6/c1-5-14-19-15(13-9-18-22(4)16(13)20-14)21(3)10-12-6-7-17-8-11(12)2/h6-9H,5,10H2,1-4H3
• InChIKey: XPUMOHONSVKISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,1-dimethyl-N-[(3-methylpyridin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N,1-dimethyl-N-[(3-methylpyridin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-N,1-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]-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): 2.4316814
• LogD (pH = 7.4): 2.8093677
• Log P: 2.8162773
• 摩尔折射率: 99.3963 cm^3
• 极化性: 32.833138 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: 1.23
• LOG S: -1.11
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4