N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 485762
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12c(c(nc(n1)C)NCC(c1occc1)N(CC)CC)cnn2C
• Canonical SMILES: CCN(C(c1ccco1)CNc1nc(C)nc2c1cnn2C)CC
• InChI: InChI=1S/C17H24N6O/c1-5-23(6-2)14(15-8-7-9-24-15)11-18-16-13-10-19-22(4)17(13)21-12(3)20-16/h7-10,14H,5-6,11H2,1-4H3,(H,18,20,21)
• InChIKey: LHYOLIBQDLKVLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N~2~-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~1~,N~1~-diethyl-1-(2-furyl)-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 18.094812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86857426
• LogD (pH = 7.4): 0.9355958
• Log P: 2.0722182
• 摩尔折射率: 107.2277 cm^3
• 极化性: 35.88495 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.53
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 7