2-amino-4-(6-ethoxypyridin-3-yl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 785543
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(c(nc(cc1c1cnc(cc1)OCC)c1cc(c(cc1)O)OC)N)C#N
• Canonical SMILES: CCOc1ccc(cn1)c1cc(nc(c1C#N)N)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H18N4O3/c1-3-27-19-7-5-13(11-23-19)14-9-16(24-20(22)15(14)10-21)12-4-6-17(25)18(8-12)26-2/h4-9,11,25H,3H2,1-2H3,(H2,22,24)
• InChIKey: LWTXJYSKFAJZGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(6-ethoxypyridin-3-yl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(6-ethoxypyridin-3-yl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2'-amino-6-ethoxy-6'-(4-hydroxy-3-methoxyphenyl)-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.000012
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.1708653
• LogD (pH = 7.4): 3.161474
• Log P: 3.1721873
• 摩尔折射率: 102.3495 cm^3
• 极化性: 40.901627 Å^3
• 极化表面积: 114.28 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: 6
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.79
• 极化表面积: 114.28 Å^2
• 可自由旋转的化学键: 5