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

• ChemBase编号: 615197
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12nc(nc(c1cnn2C)NC(c1c(O)cccc1)C)C1CCCC1
• Canonical SMILES: CC(c1ccccc1O)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H23N5O/c1-12(14-9-5-6-10-16(14)25)21-18-15-11-20-24(2)19(15)23-17(22-18)13-7-3-4-8-13/h5-6,9-13,25H,3-4,7-8H2,1-2H3,(H,21,22,23)
• InChIKey: SFDYUJMEYJVHHK-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}amino)ethyl]phenol
• IUPAC传统名: 2-[1-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]phenol
• 别名: 2-{1-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.202313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9420018
• LogD (pH = 7.4): 3.9354293
• Log P: 3.9421957
• 摩尔折射率: 110.6512 cm^3
• 极化性: 37.367302 Å^3
• 极化表面积: 75.86 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: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.6
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4