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

• ChemBase编号: 344303
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nc(N)nc2c1cn[nH]2)CCc1ccccc1
• InChI: InChI=1S/C19H24N6O/c20-18-22-16-15(11-21-24-16)17(23-18)25-10-4-8-19(12-25,13-26)9-7-14-5-2-1-3-6-14/h1-3,5-6,11,26H,4,7-10,12-13H2,(H3,20,21,22,23,24)
• InChIKey: WMUOBAVCVXLMQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• 别名: [1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-(2-phenylethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 5.6160593
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7206527
• LogD (pH = 7.4): 2.0522778
• Log P: 2.628131
• 摩尔折射率: 104.1619 cm^3
• 极化性: 38.60447 Å^3
• 极化表面积: 103.95 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: 3
• Log P: 2.0
• LOG S: -3.48
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5