1-methyl-6-(2-phenylethyl)-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 503682
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NC(C)C)cnn2C
• Canonical SMILES: CC(Nc1nc(CCc2ccccc2)nc2c1cnn2C)C
• InChI: InChI=1S/C17H21N5/c1-12(2)19-16-14-11-18-22(3)17(14)21-15(20-16)10-9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,19,20,21)
• InChIKey: NIPKZMYSAZLJDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(2-phenylethyl)-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-isopropyl-1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-isopropyl-1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.059187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3670232
• LogD (pH = 7.4): 3.5140302
• Log P: 3.5162704
• 摩尔折射率: 101.528 cm^3
• 极化性: 33.744034 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.24
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5