6-(methoxymethyl)-1-methyl-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 586706
• 分子式: C15H22N8O
• 平均质量: 330.38818
• 单一同位素质量: 330.19165736
• SMILES: c1(n(cnn1)C(C)C)C(Nc1c2c(nc(n1)COC)n(nc2)C)C
• Canonical SMILES: COCc1nc(NC(c2nncn2C(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H22N8O/c1-9(2)23-8-16-21-14(23)10(3)18-13-11-6-17-22(4)15(11)20-12(19-13)7-24-5/h6,8-10H,7H2,1-5H3,(H,18,19,20)
• InChIKey: MXIUSOPUWKBQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-1-methyl-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.034482
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.44506782
• LogD (pH = 7.4): 0.44518232
• Log P: 0.44518378
• 摩尔折射率: 105.1597 cm^3
• 极化性: 34.151337 Å^3
• 极化表面积: 95.57 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: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.13
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 6