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

• ChemBase编号: 608927
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c12c(c(nc(n1)c1ccncc1)NCCNc1c(cncc1)C)c(nn2C)C
• Canonical SMILES: Cc1cnccc1NCCNc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C20H22N8/c1-13-12-22-9-6-16(13)23-10-11-24-19-17-14(2)27-28(3)20(17)26-18(25-19)15-4-7-21-8-5-15/h4-9,12H,10-11H2,1-3H3,(H,22,23)(H,24,25,26)
• InChIKey: MVILTOJWIUNOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• IUPAC传统名: N2-[1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• 别名: N-[1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N'-(3-methyl-4-pyridinyl)-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 18.306242
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.94276536
• LogD (pH = 7.4): 1.000902
• Log P: 1.9573156
• 摩尔折射率: 133.4261 cm^3
• 极化性: 41.511734 Å^3
• 极化表面积: 93.44 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.23
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6