N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 556043
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12nc(nc(c1cnn2C)NC(c1n(ncc1)C)COC)c1cnccc1
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H20N8O/c1-25-15(6-8-20-25)14(11-27-3)22-17-13-10-21-26(2)18(13)24-16(23-17)12-5-4-7-19-9-12/h4-10,14H,11H2,1-3H3,(H,22,23,24)
• InChIKey: ILBQKSSZIHYYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.814867
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.016748
• LogD (pH = 7.4): 1.0249418
• Log P: 1.0250475
• 摩尔折射率: 135.7747 cm^3
• 极化性: 38.85125 Å^3
• 极化表面积: 95.57 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: 6
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.58
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 6