1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 520202
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(nc(nc1N1CCC(CC1)O)CCc1ccccc1)n(nc2)C
• Canonical SMILES: OC1CCN(CC1)c1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C19H23N5O/c1-23-18-16(13-20-23)19(24-11-9-15(25)10-12-24)22-17(21-18)8-7-14-5-3-2-4-6-14/h2-6,13,15,25H,7-12H2,1H3
• InChIKey: DVDROPKKGLYFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.634655
• LogD (pH = 7.4): 2.7415838
• Log P: 2.7431338
• 摩尔折射率: 110.3197 cm^3
• 极化性: 37.30936 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.64
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4