2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 466742
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12nc(nc(c1cnn2C)NCC(c1cnccc1)O)C1CCCC1
• Canonical SMILES: OC(c1cccnc1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H22N6O/c1-24-18-14(10-21-24)17(22-16(23-18)12-5-2-3-6-12)20-11-15(25)13-7-4-8-19-9-13/h4,7-10,12,15,25H,2-3,5-6,11H2,1H3,(H,20,22,23)
• InChIKey: FDHDBPVHWQGJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-(pyridin-3-yl)ethanol
• 别名: 2-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3-pyridinyl)ethanol

理论计算性质

JChem

• Acid pKa: 13.852592
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8891817
• LogD (pH = 7.4): 1.9453728
• Log P: 1.94615
• 摩尔折射率: 108.0571 cm^3
• 极化性: 36.48527 Å^3
• 极化表面积: 88.75 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: 2
• Log P: 1.28
• LOG S: -1.46
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5