6-tert-butyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 547541
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c12c(nc(nc1N(Cc1n(cnn1)CCOC)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: COCCn1cnnc1CN(c1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C17H26N8O/c1-17(2,3)16-20-14(12-9-19-24(5)15(12)21-16)23(4)10-13-22-18-11-25(13)7-8-26-6/h9,11H,7-8,10H2,1-6H3
• InChIKey: WQTJMXBBUVJVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.644135
• LogD (pH = 7.4): 1.6916101
• Log P: 1.6922505
• 摩尔折射率: 114.0257 cm^3
• 极化性: 37.74687 Å^3
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.05
• LOG S: -3.08
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 7