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

• ChemBase编号: 429611
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1(c(cc(nc1N)c1ccc(cc1)C)c1c(OCCO)cccc1)C#N
• Canonical SMILES: OCCOc1ccccc1c1cc(nc(c1C#N)N)c1ccc(cc1)C
• InChI: InChI=1S/C21H19N3O2/c1-14-6-8-15(9-7-14)19-12-17(18(13-22)21(23)24-19)16-4-2-3-5-20(16)26-11-10-25/h2-9,12,25H,10-11H2,1H3,(H2,23,24)
• InChIKey: YQTLVDPWPMIPOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102098
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.722498
• LogD (pH = 7.4): 3.7231421
• Log P: 3.7231503
• 摩尔折射率: 102.3337 cm^3
• 极化性: 41.119495 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: 3.77
• LOG S: -5.2
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 5