2-(4-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(furan-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 451814
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12c(N3CC(N(Cc4cocc4)CC3)CCO)nc(nc1n(nc2)C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C18H24N6O2/c1-13-20-17-16(9-19-22(17)2)18(21-13)24-6-5-23(15(11-24)3-7-25)10-14-4-8-26-12-14/h4,8-9,12,15,25H,3,5-7,10-11H2,1-2H3
• InChIKey: IDSFRWKNATXWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(furan-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(furan-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-(3-furylmethyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.51909775
• LogD (pH = 7.4): 1.0701795
• Log P: 1.3503989
• 摩尔折射率: 111.2765 cm^3
• 极化性: 37.632893 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: -0.6
• LOG S: -2.13
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 5