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

• ChemBase编号: 459439
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCCC(C1)OCc1ccccn1)C1CCCC1
• InChI: InChI=1S/C22H28N6O/c1-27-21-19(13-24-27)22(26-20(25-21)16-7-2-3-8-16)28-12-6-10-18(14-28)29-15-17-9-4-5-11-23-17/h4-5,9,11,13,16,18H,2-3,6-8,10,12,14-15H2,1H3
• InChIKey: HOMRRNRBPQBJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 6-cyclopentyl-1-methyl-4-[3-(pyridin-2-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): 3.6907413
• LogD (pH = 7.4): 3.6988995
• Log P: 3.6990047
• 摩尔折射率: 124.0619 cm^3
• 极化性: 43.19433 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: 1.46
• LOG S: -4.42
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5