2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-[2-(prop-2-en-1-yloxy)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 345400
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c2nc(c(c(c2)c2c(OCC=C)cccc2)C#N)N)c(nn(c1)C)C
• Canonical SMILES: C=CCOc1ccccc1c1cc(nc(c1C#N)N)c1cn(nc1C)C
• InChI: InChI=1S/C20H19N5O/c1-4-9-26-19-8-6-5-7-14(19)15-10-18(23-20(22)16(15)11-21)17-12-25(3)24-13(17)2/h4-8,10,12H,1,9H2,2-3H3,(H2,22,23)
• InChIKey: FLINWMCGVDFURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-[2-(prop-2-en-1-yloxy)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1,3-dimethylpyrazol-4-yl)-4-[2-(prop-2-en-1-yloxy)phenyl]pyridine-3-carbonitrile
• 别名: 4-[2-(allyloxy)phenyl]-2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.094683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1899073
• LogD (pH = 7.4): 3.190306
• Log P: 3.190311
• 摩尔折射率: 113.6578 cm^3
• 极化性: 40.657776 Å^3
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.14
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 5