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

• ChemBase编号: 632492
• 分子式: C17H26N8
• 平均质量: 342.44194
• 单一同位素质量: 342.22804287
• SMILES: c12c(nc(nc1N(Cc1n(cnn1)C(C)C)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C(C)(C)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C17H26N8/c1-11(2)25-10-18-22-13(25)9-23(6)14-12-8-19-24(7)15(12)21-16(20-14)17(3,4)5/h8,10-11H,9H2,1-7H3
• InChIKey: GZQTVBRBJFNELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N,1-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N-[(4-isopropyl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.523448
• LogD (pH = 7.4): 2.570954
• Log P: 2.571595
• 摩尔折射率: 112.1496 cm^3
• 极化性: 37.03679 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: 0.82
• LOG S: -2.4
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5