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

• ChemBase编号: 655599
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c12nc(nc(c1cnn2C)NC(c1ccccc1)(C)C)C(C)C
• Canonical SMILES: CC(c1nc(NC(c2ccccc2)(C)C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C18H23N5/c1-12(2)15-20-16(14-11-19-23(5)17(14)21-15)22-18(3,4)13-9-7-6-8-10-13/h6-12H,1-5H3,(H,20,21,22)
• InChIKey: NIPBHHHFXWYIIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.562963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0064225
• LogD (pH = 7.4): 4.0065413
• Log P: 4.0065427
• 摩尔折射率: 105.9087 cm^3
• 极化性: 35.663044 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.38
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4