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

• ChemBase编号: 567195
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12nc(nc(c1cnn2C)NCC(c1ccc(cc1)O)O)C1CCCC1
• Canonical SMILES: Oc1ccc(cc1)C(CNc1nc(nc2c1cnn2C)C1CCCC1)O
• InChI: InChI=1S/C19H23N5O2/c1-24-19-15(10-21-24)18(22-17(23-19)13-4-2-3-5-13)20-11-16(26)12-6-8-14(25)9-7-12/h6-10,13,16,25-26H,2-5,11H2,1H3,(H,20,22,23)
• InChIKey: LIMJXIGBBWVKOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.471604
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.9003017
• LogD (pH = 7.4): 2.8968127
• Log P: 2.9004664
• 摩尔折射率: 112.1949 cm^3
• 极化性: 37.989532 Å^3
• 极化表面积: 96.09 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: 3
• Log P: 2.03
• LOG S: -3.65
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 5