1-(1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-3-phenylpropan-1-ol

• ChemBase编号: 707501
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(n(nc1C)C)ncnc2N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)c1ncnc2c1c(C)nn2C)CCc1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-15-19-20(25(2)24-15)22-14-23-21(19)26-12-10-17(11-13-26)18(27)9-8-16-6-4-3-5-7-16/h3-7,14,17-18,27H,8-13H2,1-2H3
• InChIKey: YTHFXFXCHVKPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-3-phenylpropan-1-ol
• IUPAC传统名: 1-(1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-3-phenylpropan-1-ol
• 别名: 1-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-3-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.935226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2182634
• LogD (pH = 7.4): 2.966217
• Log P: 2.9939375
• 摩尔折射率: 119.4207 cm^3
• 极化性: 40.99392 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: 2.51
• LOG S: -5.62
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5