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

• ChemBase编号: 784268
• 分子式: C17H18N8
• 平均质量: 334.37842
• 单一同位素质量: 334.16544262
• SMILES: c12c(c(nc(n1)c1ccncc1)NCCc1ncc[nH]1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCCc1ncc[nH]1)nc(n2)c1ccncc1)C
• InChI: InChI=1S/C17H18N8/c1-11-14-16(21-8-5-13-19-9-10-20-13)22-15(12-3-6-18-7-4-12)23-17(14)25(2)24-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,19,20)(H,21,22,23)
• InChIKey: ROVQWROINJOPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-2-yl)ethyl]-1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(1H-imidazol-2-yl)ethyl]-1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1H-imidazol-2-yl)ethyl]-1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.640502
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.18284766
• LogD (pH = 7.4): 1.0585974
• Log P: 1.2670163
• 摩尔折射率: 117.8528 cm^3
• 极化性: 36.243435 Å^3
• 极化表面积: 97.2 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: 2
• Log P: -0.2
• LOG S: -2.78
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5