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

• ChemBase编号: 703678
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c12c(c(nc(n1)c1cnccc1)NC(c1cn(nc1)C)C)c(nn2C)C
• Canonical SMILES: Cn1ncc(c1)C(Nc1nc(nc2c1c(C)nn2C)c1cccnc1)C
• InChI: InChI=1S/C18H20N8/c1-11(14-9-20-25(3)10-14)21-17-15-12(2)24-26(4)18(15)23-16(22-17)13-6-5-7-19-8-13/h5-11H,1-4H3,(H,21,22,23)
• InChIKey: KOUSZDMYSXLOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.649044
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.810649
• LogD (pH = 7.4): 1.8188915
• Log P: 1.8189977
• 摩尔折射率: 134.1938 cm^3
• 极化性: 38.073883 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.08
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 4