N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 578695
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c1(c(nn(c1C)CC)C)C(Nc1c2c(nc(n1)C(C)C)n(nc2)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(Nc1nc(nc2c1cnn2C)C(C)C)C)C
• InChI: InChI=1S/C18H27N7/c1-8-25-13(6)15(12(5)23-25)11(4)20-17-14-9-19-24(7)18(14)22-16(21-17)10(2)3/h9-11H,8H2,1-7H3,(H,20,21,22)
• InChIKey: KENMXLNCJNEAAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.930372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8993764
• LogD (pH = 7.4): 2.9013407
• Log P: 2.9013658
• 摩尔折射率: 124.6637 cm^3
• 极化性: 37.743305 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.8
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5