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

• ChemBase编号: 524145
• 分子式: C16H16N8
• 平均质量: 320.35184
• 单一同位素质量: 320.14979255
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc[nH]c1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1c[nH]cn1)c1ccncc1
• InChI: InChI=1S/C16H16N8/c1-24-16-13(9-21-24)15(19-7-4-12-8-18-10-20-12)22-14(23-16)11-2-5-17-6-3-11/h2-3,5-6,8-10H,4,7H2,1H3,(H,18,20)(H,19,22,23)
• InChIKey: SQWWXTCNRHPEEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.448642
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.076771595
• LogD (pH = 7.4): 0.9544323
• Log P: 1.02915
• 摩尔折射率: 113.4121 cm^3
• 极化性: 34.483234 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: -0.36
• LOG S: -2.54
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5