2-amino-6-(2,5-dimethoxyphenyl)-4-(1-ethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 519160
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(c2cn(nc2)CC)cc(nc1N)c1c(ccc(c1)OC)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)CC)c1cc(OC)ccc1OC
• InChI: InChI=1S/C19H19N5O2/c1-4-24-11-12(10-22-24)14-8-17(23-19(21)16(14)9-20)15-7-13(25-2)5-6-18(15)26-3/h5-8,10-11H,4H2,1-3H3,(H2,21,23)
• InChIKey: ZHWUEKBICMCLBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,5-dimethoxyphenyl)-4-(1-ethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,5-dimethoxyphenyl)-4-(1-ethylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2,5-dimethoxyphenyl)-4-(1-ethyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.093168
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.52673
• LogD (pH = 7.4): 2.5268264
• Log P: 2.5268276
• 摩尔折射率: 111.1154 cm^3
• 极化性: 39.77315 Å^3
• 极化表面积: 98.98 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.39
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 5