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

• ChemBase编号: 506682
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(nc(nc1N1CCC(CC1)CO)CCc1ccccc1)n(nc2)C
• Canonical SMILES: OCC1CCN(CC1)c1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C20H25N5O/c1-24-19-17(13-21-24)20(25-11-9-16(14-26)10-12-25)23-18(22-19)8-7-15-5-3-2-4-6-15/h2-6,13,16,26H,7-12,14H2,1H3
• InChIKey: MTBVQUMSZYGVEB-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-yl}methanol
• IUPAC传统名: {1-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}methanol
• 别名: {1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.46715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.062622
• LogD (pH = 7.4): 3.169863
• Log P: 3.1714184
• 摩尔折射率: 115.1377 cm^3
• 极化性: 39.151527 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.95
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5