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

• ChemBase编号: 602795
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(nc(nc1N1CCC(CC1)COC(C)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CC(OCC1CCN(CC1)c1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C20H26N6O/c1-14(2)27-13-15-6-10-26(11-7-15)20-17-12-22-25(3)19(17)23-18(24-20)16-4-8-21-9-5-16/h4-5,8-9,12,14-15H,6-7,10-11,13H2,1-3H3
• InChIKey: WLUQJRYTDISLTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.53
• LOG S: -3.18
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.8648167
• LogD (pH = 7.4): 2.8874958
• Log P: 2.887792
• 摩尔折射率: 128.3632 cm^3
• 极化性: 41.006737 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
• 质子受体: 6
• 质子供体: 0