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

• ChemBase编号: 863954
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12nc(nc(c1cnn2C)NCc1oc(nn1)c1ccccc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1nnc(o1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C20H21N7O/c1-27-19-15(11-22-27)18(23-17(24-19)13-7-5-6-8-13)21-12-16-25-26-20(28-16)14-9-3-2-4-10-14/h2-4,9-11,13H,5-8,12H2,1H3,(H,21,23,24)
• InChIKey: FTYBAAJPCOOREG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.386323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9472349
• LogD (pH = 7.4): 2.9473395
• Log P: 2.947341
• 摩尔折射率: 129.6057 cm^3
• 极化性: 40.313972 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.52
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5