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

• ChemBase编号: 772417
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(nc(nc1N1CCC(CC1)C(COC)C)c1cnccc1)n(nc2)C
• Canonical SMILES: COCC(C1CCN(CC1)c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C20H26N6O/c1-14(13-27-3)15-6-9-26(10-7-15)20-17-12-22-25(2)19(17)23-18(24-20)16-5-4-8-21-11-16/h4-5,8,11-12,14-15H,6-7,9-10,13H2,1-3H3
• InChIKey: PIOBQEXRBAXUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-(1-methoxypropan-2-yl)piperidin-1-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 3-{4-[4-(1-methoxypropan-2-yl)piperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 4-[4-(2-methoxy-1-methylethyl)-1-piperidinyl]-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.83625
• LogD (pH = 7.4): 2.8554337
• Log P: 2.8556833
• 摩尔折射率: 128.3454 cm^3
• 极化性: 41.008755 Å^3
• 极化表面积: 68.96 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: 0
• Log P: 1.5
• LOG S: -3.15
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5