2-amino-6-(2,5-dimethylfuran-3-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 753785
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(c2nc(c(c(c3cc(c(c(c3)OC)O)OC)c2)C#N)N)c(oc(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)c(c(c1)OC)O)c1cc(oc1C)C
• InChI: InChI=1S/C20H19N3O4/c1-10-5-13(11(2)27-10)16-8-14(15(9-21)20(22)23-16)12-6-17(25-3)19(24)18(7-12)26-4/h5-8,24H,1-4H3,(H2,22,23)
• InChIKey: VLVJOJRTWDIDFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.240575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9769711
• LogD (pH = 7.4): 2.9198709
• Log P: 2.9779625
• 摩尔折射率: 102.2571 cm^3
• 极化性: 40.342865 Å^3
• 极化表面积: 114.53 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: 6
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.62
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 4