2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(2-hydroxyethoxy)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 628178
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c2nc(c(c(c2)c2c(OCCO)cccc2)C#N)N)c(oc(c1)C)C
• Canonical SMILES: OCCOc1ccccc1c1cc(nc(c1C#N)N)c1cc(oc1C)C
• InChI: InChI=1S/C20H19N3O3/c1-12-9-15(13(2)26-12)18-10-16(17(11-21)20(22)23-18)14-5-3-4-6-19(14)25-8-7-24/h3-6,9-10,24H,7-8H2,1-2H3,(H2,22,23)
• InChIKey: FTGIQWVWAXZFPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(2-hydroxyethoxy)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(2-hydroxyethoxy)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(2,5-dimethyl-3-furyl)-4-[2-(2-hydroxyethoxy)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.102091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.749006
• LogD (pH = 7.4): 2.749096
• Log P: 2.749097
• 摩尔折射率: 100.1053 cm^3
• 极化性: 39.698174 Å^3
• 极化表面积: 105.3 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: 2
• Log P: 3.4
• LOG S: -4.92
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 5