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

• ChemBase编号: 619611
• 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)c2cc(OCCO)ccc2)C#N)N)c(oc(c1)C)C
• Canonical SMILES: OCCOc1cccc(c1)c1cc(nc(c1C#N)N)c1cc(oc1C)C
• InChI: InChI=1S/C20H19N3O3/c1-12-8-16(13(2)26-12)19-10-17(18(11-21)20(22)23-19)14-4-3-5-15(9-14)25-7-6-24/h3-5,8-10,24H,6-7H2,1-2H3,(H2,22,23)
• InChIKey: KTONSPNTCDQQNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7489016
• LogD (pH = 7.4): 2.7490947
• Log P: 2.749097
• 摩尔折射率: 100.1053 cm^3
• 极化性: 39.694817 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: 3.5
• LOG S: -5.0
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 5