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

• ChemBase编号: 565692
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1(c(cc(nc1N)c1c(C)cccc1)c1cc(OCCO)ccc1)C#N
• Canonical SMILES: OCCOc1cccc(c1)c1cc(nc(c1C#N)N)c1ccccc1C
• InChI: InChI=1S/C21H19N3O2/c1-14-5-2-3-8-17(14)20-12-18(19(13-22)21(23)24-20)15-6-4-7-16(11-15)26-10-9-25/h2-8,11-12,25H,9-10H2,1H3,(H2,23,24)
• InChIKey: WFKIXDDOOWSUQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7224414
• LogD (pH = 7.4): 3.7231414
• Log P: 3.7231503
• 摩尔折射率: 102.3337 cm^3
• 极化性: 41.117016 Å^3
• 极化表面积: 92.16 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: 4
• 质子供体: 2
• Log P: 3.87
• LOG S: -5.29
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 5