6-cyclopentyl-1-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 606461
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(no1)c1ccccc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1onc(c1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H22N6O/c1-27-21-17(13-23-27)20(24-19(25-21)15-9-5-6-10-15)22-12-16-11-18(26-28-16)14-7-3-2-4-8-14/h2-4,7-8,11,13,15H,5-6,9-10,12H2,1H3,(H,22,24,25)
• InChIKey: QACIPBJQQSNWOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[(3-phenylisoxazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.286407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.193944
• LogD (pH = 7.4): 4.194052
• Log P: 4.1940536
• 摩尔折射率: 120.3352 cm^3
• 极化性: 41.86088 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 2.8
• LOG S: -5.42
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5