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

• ChemBase编号: 327825
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c12c(c(nc(n1)CC)NC(c1cnccc1)CC(C)(C)C)cnn2C
• Canonical SMILES: CCc1nc(NC(c2cccnc2)CC(C)(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H26N6/c1-6-16-23-17(14-12-21-25(5)18(14)24-16)22-15(10-19(2,3)4)13-8-7-9-20-11-13/h7-9,11-12,15H,6,10H2,1-5H3,(H,22,23,24)
• InChIKey: VQVKYXPYQRQRAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.868458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4585104
• LogD (pH = 7.4): 3.660765
• Log P: 3.6637359
• 摩尔折射率: 112.6878 cm^3
• 极化性: 38.43897 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.92
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6