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

• ChemBase编号: 833857
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c12nc(nc(c1cnn2C)NC(Cc1ncccc1C)C)C(C)(C)C
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)C(C)(C)C)Cc1ncccc1C
• InChI: InChI=1S/C19H26N6/c1-12-8-7-9-20-15(12)10-13(2)22-16-14-11-21-25(6)17(14)24-18(23-16)19(3,4)5/h7-9,11,13H,10H2,1-6H3,(H,22,23,24)
• InChIKey: AZQNOVDFHSQAMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.437775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.57557
• LogD (pH = 7.4): 4.0457606
• Log P: 4.057447
• 摩尔折射率: 112.833 cm^3
• 极化性: 38.287045 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.88
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5