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

• ChemBase编号: 333836
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12nc(nc(c1cnn2C)NCCN1C(CO)CCCC1)c1ccncc1
• Canonical SMILES: OCC1CCCCN1CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H25N7O/c1-25-19-16(12-22-25)18(23-17(24-19)14-5-7-20-8-6-14)21-9-11-26-10-3-2-4-15(26)13-27/h5-8,12,15,27H,2-4,9-11,13H2,1H3,(H,21,23,24)
• InChIKey: CUIUCZHDKJVUFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.112427
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8017008
• LogD (pH = 7.4): -0.06469116
• Log P: 1.3041532
• 摩尔折射率: 127.7911 cm^3
• 极化性: 40.61814 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: 0.72
• LOG S: -1.69
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 6