2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 604867
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(c(nc(c(c1c1ccc(cc1)OCCO)C)c1ccc(cc1)O)N)C#N
• Canonical SMILES: OCCOc1ccc(cc1)c1c(C#N)c(N)nc(c1C)c1ccc(cc1)O
• InChI: InChI=1S/C21H19N3O3/c1-13-19(14-4-8-17(9-5-14)27-11-10-25)18(12-22)21(23)24-20(13)15-2-6-16(26)7-3-15/h2-9,25-26H,10-11H2,1H3,(H2,23,24)
• InChIKey: SQUMMNLAMWEGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.016385
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4140332
• LogD (pH = 7.4): 3.409198
• Log P: 3.419585
• 摩尔折射率: 104.3146 cm^3
• 极化性: 41.67284 Å^3
• 极化表面积: 112.39 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: 3
• Log P: 3.15
• LOG S: -4.21
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 5