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

• ChemBase编号: 739187
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(c(cc(nc1N)c1cc(OC)ccc1)c1c(OCCO)cccc1)C#N
• Canonical SMILES: OCCOc1ccccc1c1cc(nc(c1C#N)N)c1cccc(c1)OC
• InChI: InChI=1S/C21H19N3O3/c1-26-15-6-4-5-14(11-15)19-12-17(18(13-22)21(23)24-19)16-7-2-3-8-20(16)27-10-9-25/h2-8,11-12,25H,9-10H2,1H3,(H2,23,24)
• InChIKey: ABNRAUICYGZGLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1020975
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0516026
• LogD (pH = 7.4): 3.052052
• Log P: 3.0520577
• 摩尔折射率: 103.7557 cm^3
• 极化性: 41.837578 Å^3
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.73
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 6