2-amino-6-(4-hydroxy-2-methylphenyl)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 408631
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(c(nc(cc1c1ccc(cc1)OCCO)c1c(cc(cc1)O)C)N)C#N
• Canonical SMILES: OCCOc1ccc(cc1)c1cc(nc(c1C#N)N)c1ccc(cc1C)O
• InChI: InChI=1S/C21H19N3O3/c1-13-10-15(26)4-7-17(13)20-11-18(19(12-22)21(23)24-20)14-2-5-16(6-3-14)27-9-8-25/h2-7,10-11,25-26H,8-9H2,1H3,(H2,23,24)
• InChIKey: CCZQLQPIYGJDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxy-2-methylphenyl)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxy-2-methylphenyl)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxy-2-methylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.116859
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4180725
• LogD (pH = 7.4): 3.411361
• Log P: 3.419585
• 摩尔折射率: 104.3146 cm^3
• 极化性: 41.673958 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