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

• ChemBase编号: 565100
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12nc(nc(c1cnn2C)NCC1CN(CCC1)CCO)c1ccncc1
• Canonical SMILES: OCCN1CCCC(C1)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H25N7O/c1-25-19-16(12-22-25)18(23-17(24-19)15-4-6-20-7-5-15)21-11-14-3-2-8-26(13-14)9-10-27/h4-7,12,14,27H,2-3,8-11,13H2,1H3,(H,21,23,24)
• InChIKey: OSJPJIXEUUGTOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593077
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2551515
• LogD (pH = 7.4): -0.5626669
• Log P: 0.9550278
• 摩尔折射率: 128.1301 cm^3
• 极化性: 40.618145 Å^3
• 极化表面积: 91.99 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: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.69
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 6