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

• ChemBase编号: 550211
• 分子式: C16H24N8
• 平均质量: 328.41536
• 单一同位素质量: 328.21239281
• SMILES: c12nc(nc(c1cnn2C)NCCn1nc(nc1C)C)C(C)(C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H24N8/c1-10-19-11(2)24(22-10)8-7-17-13-12-9-18-23(6)14(12)21-15(20-13)16(3,4)5/h9H,7-8H2,1-6H3,(H,17,20,21)
• InChIKey: KUNZAHVJAUUVMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.27313
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5237842
• LogD (pH = 7.4): 2.5248015
• Log P: 2.5248146
• 摩尔折射率: 117.9717 cm^3
• 极化性: 35.035942 Å^3
• 极化表面积: 86.34 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: 1
• Log P: 0.96
• LOG S: -2.42
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5