N2-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase编号: 559023
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c12nc(nc(c1cnn2C)NCCNc1ncccc1C)C(C)C
• Canonical SMILES: Cc1cccnc1NCCNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C17H23N7/c1-11(2)14-22-16(13-10-21-24(4)17(13)23-14)20-9-8-19-15-12(3)6-5-7-18-15/h5-7,10-11H,8-9H2,1-4H3,(H,18,19)(H,20,22,23)
• InChIKey: AAJSDLMBSRWXMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: (6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl){2-[(3-methyl-2-pyridinyl)amino]ethyl}amine

理论计算性质

JChem

• Acid pKa: 18.62677
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6164163
• LogD (pH = 7.4): 2.7862372
• Log P: 2.9590218
• 摩尔折射率: 109.7197 cm^3
• 极化性: 35.819195 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.54
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6