2-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-3,5-dimethylpyridin-4-ol

• ChemBase编号: 662444
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12nc(nc(c1cnn2C)NCc1c(c(c(cn1)C)O)C)C1CCCC1
• Canonical SMILES: Cc1cnc(c(c1O)C)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H24N6O/c1-11-8-20-15(12(2)16(11)26)10-21-18-14-9-22-25(3)19(14)24-17(23-18)13-6-4-5-7-13/h8-9,13H,4-7,10H2,1-3H3,(H,20,26)(H,21,23,24)
• InChIKey: HMYJGHWRICARSL-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)methyl]-3,5-dimethylpyridin-4-ol
• IUPAC传统名: 2-[({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-3,5-dimethylpyridin-4-ol
• 别名: 2-{[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-3,5-dimethyl-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.792707
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4560435
• LogD (pH = 7.4): 3.4564795
• Log P: 3.4566584
• 摩尔折射率: 113.6357 cm^3
• 极化性: 38.160732 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.4
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 4