2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 769663
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2nc(c(c(c2C)c2cc(c(cc2)O)OCC)C#N)N)cn(nc1)C
• Canonical SMILES: CCOc1cc(ccc1O)c1c(C#N)c(N)nc(c1C)c1cnn(c1)C
• InChI: InChI=1S/C19H19N5O2/c1-4-26-16-7-12(5-6-15(16)25)17-11(2)18(13-9-22-24(3)10-13)23-19(21)14(17)8-20/h5-7,9-10,25H,4H2,1-3H3,(H2,21,23)
• InChIKey: AMNOSQUKVSJFEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.811997
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8934715
• LogD (pH = 7.4): 2.8779607
• Log P: 2.894355
• 摩尔折射率: 111.6743 cm^3
• 极化性: 39.616405 Å^3
• 极化表面积: 109.98 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: 2
• Log P: 2.54
• LOG S: -4.18
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 4