N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 465083
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c12nc(nc(c1cnn2C)NC(Cn1nc(cc1C)C)C)C(C)C
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)C(C)C)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H25N7/c1-10(2)15-20-16(14-8-18-23(6)17(14)21-15)19-12(4)9-24-13(5)7-11(3)22-24/h7-8,10,12H,9H2,1-6H3,(H,19,20,21)
• InChIKey: IWOPOYFQHUUPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.663935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.617372
• LogD (pH = 7.4): 2.6204293
• Log P: 2.6204684
• 摩尔折射率: 119.3915 cm^3
• 极化性: 35.906914 Å^3
• 极化表面积: 73.45 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: 2.4
• LOG S: -3.64
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5