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

• ChemBase编号: 751506
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(nc(nc1N1CCC(CC1)OCc1cnccc1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)OCc2cccnc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H26N6O/c1-3-5-18-23-19-17(13-22-25(19)2)20(24-18)26-10-7-16(8-11-26)27-14-15-6-4-9-21-12-15/h4,6,9,12-13,16H,3,5,7-8,10-11,14H2,1-2H3
• InChIKey: JNVNQKQKPQENLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 1-methyl-6-propyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-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): 2.48942
• LogD (pH = 7.4): 2.6486788
• Log P: 2.6509395
• 摩尔折射率: 117.4316 cm^3
• 极化性: 40.23901 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: 1.07
• LOG S: -3.55
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6