2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 557263
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(cc(nc1N)c1oc(cc1)C)c1cc(c(cc1)OCC)CO)C#N
• Canonical SMILES: CCOc1ccc(cc1CO)c1cc(nc(c1C#N)N)c1ccc(o1)C
• InChI: InChI=1S/C20H19N3O3/c1-3-25-18-7-5-13(8-14(18)11-24)15-9-17(19-6-4-12(2)26-19)23-20(22)16(15)10-21/h4-9,24H,3,11H2,1-2H3,(H2,22,23)
• InChIKey: MLCVYSBFWLNQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-6-(5-methyl-2-furyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.620328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.749069
• LogD (pH = 7.4): 2.7490966
• Log P: 2.749097
• 摩尔折射率: 100.1053 cm^3
• 极化性: 39.76868 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: 3.56
• LOG S: -5.05
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 5