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

• ChemBase编号: 686350
• 分子式: C17H18N8
• 平均质量: 334.37842
• 单一同位素质量: 334.16544262
• SMILES: c12c(nc(nc1N(CCn1nccc1)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)CCn1cccn1
• InChI: InChI=1S/C17H18N8/c1-23(9-10-25-8-4-7-19-25)16-14-12-20-24(2)17(14)22-15(21-16)13-5-3-6-18-11-13/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: SMSSIICOEJXNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[2-(pyrazol-1-yl)ethyl]-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-6-(3-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): 1.9141256
• LogD (pH = 7.4): 1.9223475
• Log P: 1.9224535
• 摩尔折射率: 128.8947 cm^3
• 极化性: 36.316574 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: 0.8
• LOG S: -2.32
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5