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

• ChemBase编号: 371591
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12nc(nc(c1cnn2C)NC(C(=O)N(C)C)c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C(c1ccccc1)Nc1nc(nc2c1cnn2C)C1CCCC1)N(C)C
• InChI: InChI=1S/C21H26N6O/c1-26(2)21(28)17(14-9-5-4-6-10-14)23-19-16-13-22-27(3)20(16)25-18(24-19)15-11-7-8-12-15/h4-6,9-10,13,15,17H,7-8,11-12H2,1-3H3,(H,23,24,25)
• InChIKey: CJCSLUGLWVFUQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.580279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1892128
• LogD (pH = 7.4): 3.1893024
• Log P: 3.1893039
• 摩尔折射率: 121.697 cm^3
• 极化性: 41.654354 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -5.26
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5