2-amino-4-[2-(2-hydroxyethoxy)phenyl]-5-methyl-6-phenylpyridine-3-carbonitrile

• ChemBase编号: 860851
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1(c(c(nc(c1C)c1ccccc1)N)C#N)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1c(C#N)c(N)nc(c1C)c1ccccc1
• InChI: InChI=1S/C21H19N3O2/c1-14-19(16-9-5-6-10-18(16)26-12-11-25)17(13-22)21(23)24-20(14)15-7-3-2-4-8-15/h2-10,25H,11-12H2,1H3,(H2,23,24)
• InChIKey: BXDOTVCHQISEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-5-methyl-6-phenylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-5-methyl-6-phenylpyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-5-methyl-6-phenylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.102132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7218666
• LogD (pH = 7.4): 3.723134
• Log P: 3.7231503
• 摩尔折射率: 102.3337 cm^3
• 极化性: 41.119602 Å^3
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 4
• 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