2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[2-(prop-2-en-1-yloxy)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 615894
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c2nc(c(c(c2C)c2c(OCC=C)cccc2)C#N)N)cn(nc1)C
• Canonical SMILES: C=CCOc1ccccc1c1c(C#N)c(N)nc(c1C)c1cnn(c1)C
• InChI: InChI=1S/C20H19N5O/c1-4-9-26-17-8-6-5-7-15(17)18-13(2)19(14-11-23-25(3)12-14)24-20(22)16(18)10-21/h4-8,11-12H,1,9H2,2-3H3,(H2,22,24)
• InChIKey: HXPAYDSAVAJJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[2-(prop-2-en-1-yloxy)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-6-(1-methylpyrazol-4-yl)-4-[2-(prop-2-en-1-yloxy)phenyl]pyridine-3-carbonitrile
• 别名: 4-[2-(allyloxy)phenyl]-2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5720959
• LogD (pH = 7.4): 3.5723588
• Log P: 3.5723622
• 摩尔折射率: 114.1075 cm^3
• 极化性: 40.659267 Å^3
• 极化表面积: 89.75 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: 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