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

• ChemBase编号: 591229
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c12c(nc(nc1N(CCn1nccc1)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C(C)(C)C)CCn1cccn1
• InChI: InChI=1S/C16H23N7/c1-16(2,3)15-19-13(12-11-18-22(5)14(12)20-15)21(4)9-10-23-8-6-7-17-23/h6-8,11H,9-10H2,1-5H3
• InChIKey: WNWRBSXRCSHMFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.36

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.08822
• LogD (pH = 7.4): 3.088424
• Log P: 3.0884266
• 摩尔折射率: 113.9673 cm^3
• 极化性: 34.224476 Å^3
• 极化表面积: 64.66 Å^2