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

• ChemBase编号: 522080
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: c12c(c(nc(n1)CC)NCCNc1cnccc1)cnn2C
• Canonical SMILES: CCc1nc(NCCNc2cccnc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H19N7/c1-3-13-20-14(12-10-19-22(2)15(12)21-13)18-8-7-17-11-5-4-6-16-9-11/h4-6,9-10,17H,3,7-8H2,1-2H3,(H,18,20,21)
• InChIKey: SUDLIFGSUARZBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.658926
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0165876
• LogD (pH = 7.4): 1.2907512
• Log P: 1.2961782
• 摩尔折射率: 99.7905 cm^3
• 极化性: 32.21436 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: 0.06
• LOG S: -2.73
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6