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

• ChemBase编号: 580113
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(c(c(nc1N)c1oc(cc1)C)C)c1cc(OCCO)ccc1)C#N
• Canonical SMILES: OCCOc1cccc(c1)c1c(C#N)c(N)nc(c1C)c1ccc(o1)C
• InChI: InChI=1S/C20H19N3O3/c1-12-6-7-17(26-12)19-13(2)18(16(11-21)20(22)23-19)14-4-3-5-15(10-14)25-9-8-24/h3-7,10,24H,8-9H2,1-2H3,(H2,22,23)
• InChIKey: LJDXITIBJSHORL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9829133
• LogD (pH = 7.4): 2.9829576
• Log P: 2.9829583
• 摩尔折射率: 99.8743 cm^3
• 极化性: 39.697525 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: 3.65
• LOG S: -5.13
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 5