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

• ChemBase编号: 757219
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c12nc(nc(c1cnn2C)NC(CN(C)C)c1ccccc1)C(C)(C)C
• Canonical SMILES: CN(CC(c1ccccc1)Nc1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C20H28N6/c1-20(2,3)19-23-17(15-12-21-26(6)18(15)24-19)22-16(13-25(4)5)14-10-8-7-9-11-14/h7-12,16H,13H2,1-6H3,(H,22,23,24)
• InChIKey: LLNKHGQTRLOPRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.215225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1351866
• LogD (pH = 7.4): 2.907189
• Log P: 4.0926
• 摩尔折射率: 119.042 cm^3
• 极化性: 40.876488 Å^3
• 极化表面积: 58.87 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: 2.88
• LOG S: -3.22
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6