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

• ChemBase编号: 851568
• 分子式: C16H16N8
• 平均质量: 320.35184
• 单一同位素质量: 320.14979255
• SMILES: c12c(nc(nc1N(Cc1n[nH]cc1)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1ccncc1)Cc1n[nH]cc1
• InChI: InChI=1S/C16H16N8/c1-23(10-12-5-8-18-22-12)15-13-9-19-24(2)16(13)21-14(20-15)11-3-6-17-7-4-11/h3-9H,10H2,1-2H3,(H,18,22)
• InChIKey: BYXASWXIZGSWNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186019
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9553316
• LogD (pH = 7.4): 1.9768103
• Log P: 1.9770906
• 摩尔折射率: 113.6801 cm^3
• 极化性: 34.550804 Å^3
• 极化表面积: 88.41 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.09
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4