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

• ChemBase编号: 829334
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12nc(nc(c1cnn2C)NC(c1ccc(cc1)C)CCO)C1CCCC1
• Canonical SMILES: OCCC(c1ccc(cc1)C)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C21H27N5O/c1-14-7-9-15(10-8-14)18(11-12-27)23-20-17-13-22-26(2)21(17)25-19(24-20)16-5-3-4-6-16/h7-10,13,16,18,27H,3-6,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: IQGIDAOSQHDKEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.861689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7526722
• LogD (pH = 7.4): 3.752778
• Log P: 3.7527795
• 摩尔折射率: 120.1206 cm^3
• 极化性: 40.99032 Å^3
• 极化表面积: 75.86 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: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -5.36
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6