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

• ChemBase编号: 736964
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c12nc(nc(c1cnn2C)NCCNc1c(cncc1)C)C(C)(C)C
• Canonical SMILES: Cc1cnccc1NCCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H25N7/c1-12-10-19-7-6-14(12)20-8-9-21-15-13-11-22-25(5)16(13)24-17(23-15)18(2,3)4/h6-7,10-11H,8-9H2,1-5H3,(H,19,20)(H,21,23,24)
• InChIKey: LQQPPACFWUAJDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.601599
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9100721
• LogD (pH = 7.4): 1.9661734
• Log P: 2.922561
• 摩尔折射率: 113.9072 cm^3
• 极化性: 37.65625 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: 2.67
• LOG S: -3.96
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6