2-(4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(furan-2-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 431190
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C18H24N6O2/c1-13-16-17(22(2)21-13)19-12-20-18(16)24-7-6-23(14(10-24)5-8-25)11-15-4-3-9-26-15/h3-4,9,12,14,25H,5-8,10-11H2,1-2H3
• InChIKey: VZXXLVHBVNVOIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(furan-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(furan-2-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-(2-furylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3714507
• LogD (pH = 7.4): 0.45882583
• Log P: 0.75927114
• 摩尔折射率: 111.1211 cm^3
• 极化性: 37.632515 Å^3
• 极化表面积: 83.45 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: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.36
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 5