2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 783022
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(c(cc(nc1N)c1cc(c(cc1)O)OC)c1cc(c(cc1)O)OCC)C#N
• Canonical SMILES: CCOc1cc(ccc1O)c1cc(nc(c1C#N)N)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C21H19N3O4/c1-3-28-20-8-12(4-6-18(20)26)14-10-16(24-21(23)15(14)11-22)13-5-7-17(25)19(9-13)27-2/h4-10,25-26H,3H2,1-2H3,(H2,23,24)
• InChIKey: SPBLGZQPOFTEIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.588009
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.4898424
• LogD (pH = 7.4): 3.4643097
• Log P: 3.491837
• 摩尔折射率: 106.1738 cm^3
• 极化性: 42.39435 Å^3
• 极化表面积: 121.62 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: 3
• Log P: 2.71
• LOG S: -4.53
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 5