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

• ChemBase编号: 607824
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12c(N3CC(N(CC4CC4)CC3)CCO)nc(nc1n(nc2)C)C
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C17H26N6O/c1-12-19-16-15(9-18-21(16)2)17(20-12)23-7-6-22(10-13-3-4-13)14(11-23)5-8-24/h9,13-14,24H,3-8,10-11H2,1-2H3
• InChIKey: WFMHEDMQVZEEJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.92174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6540133
• LogD (pH = 7.4): 0.14515974
• Log P: 1.1980487
• 摩尔折射率: 106.0925 cm^3
• 极化性: 35.961147 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -1.6
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5