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

• ChemBase编号: 502637
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(N3CC(OCc4ncccc4)CCC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCCC(C2)OCc2ccccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H26N6O/c1-3-7-18-23-19-17(12-22-25(19)2)20(24-18)26-11-6-9-16(13-26)27-14-15-8-4-5-10-21-15/h4-5,8,10,12,16H,3,6-7,9,11,13-14H2,1-2H3
• InChIKey: OWJRKYLWVFONTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 1-methyl-6-propyl-4-[3-(2-pyridinylmethoxy)-1-piperidinyl]-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): 3.1081645
• LogD (pH = 7.4): 3.2110791
• Log P: 3.2125382
• 摩尔折射率: 116.6886 cm^3
• 极化性: 40.240112 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.45
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6