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

• ChemBase编号: 654270
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2nc(c(c(c2)c2cc(c(cc2)O)OCC)C#N)N)c(nn(c1)C)C
• Canonical SMILES: CCOc1cc(ccc1O)c1cc(nc(c1C#N)N)c1cn(nc1C)C
• InChI: InChI=1S/C19H19N5O2/c1-4-26-18-7-12(5-6-17(18)25)13-8-16(22-19(21)14(13)9-20)15-10-24(3)23-11(15)2/h5-8,10,25H,4H2,1-3H3,(H2,21,22)
• InChIKey: JEFGDCLJUHMLSX-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-(3-ethoxy-4-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1,3-dimethylpyrazol-4-yl)-4-(3-ethoxy-4-hydroxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(3-ethoxy-4-hydroxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.798141
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5115955
• LogD (pH = 7.4): 2.4953914
• Log P: 2.5123038
• 摩尔折射率: 111.2246 cm^3
• 极化性: 39.61497 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