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

• ChemBase编号: 830879
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c12c(nc(nc1N1CCC(CC1)OCc1cnccc1)C(C)(C)C)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCC(CC1)OCc1cccnc1)C(C)(C)C
• InChI: InChI=1S/C21H28N6O/c1-21(2,3)20-24-18-17(13-23-26(18)4)19(25-20)27-10-7-16(8-11-27)28-14-15-6-5-9-22-12-15/h5-6,9,12-13,16H,7-8,10-11,14H2,1-4H3
• InChIKey: BYERTCYRGCSEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 6-tert-butyl-1-methyl-4-[4-(3-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): 3.2441988
• LogD (pH = 7.4): 3.3557427
• Log P: 3.357276
• 摩尔折射率: 121.9061 cm^3
• 极化性: 42.079807 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: 1.24
• LOG S: -1.73
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5