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

• ChemBase编号: 725771
• 分子式: C17H26N8
• 平均质量: 342.44194
• 单一同位素质量: 342.22804287
• SMILES: c12nc(nc(c1cnn2C)NCCCn1nc(nc1C)C)C(C)(C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H26N8/c1-11-20-12(2)25(23-11)9-7-8-18-14-13-10-19-24(6)15(13)22-16(21-14)17(3,4)5/h10H,7-9H2,1-6H3,(H,18,21,22)
• InChIKey: UCBZUVJMPWMYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.411222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5968153
• LogD (pH = 7.4): 2.5978568
• Log P: 2.5978699
• 摩尔折射率: 122.8371 cm^3
• 极化性: 36.874027 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.8
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6