2-amino-6-(3,5-difluorophenyl)-4-[3-(2-hydroxyethoxy)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 586582
• 分子式: C20H15F2N3O2
• 平均质量: 367.3488064
• 单一同位素质量: 367.11323318
• SMILES: c1(c(cc(nc1N)c1cc(cc(c1)F)F)c1cc(OCCO)ccc1)C#N
• Canonical SMILES: OCCOc1cccc(c1)c1cc(nc(c1C#N)N)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H15F2N3O2/c21-14-6-13(7-15(22)9-14)19-10-17(18(11-23)20(24)25-19)12-2-1-3-16(8-12)27-5-4-26/h1-3,6-10,26H,4-5H2,(H2,24,25)
• InChIKey: ZLMCRDHUSHQMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,5-difluorophenyl)-4-[3-(2-hydroxyethoxy)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-difluorophenyl)-4-[3-(2-hydroxyethoxy)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-difluorophenyl)-4-[3-(2-hydroxyethoxy)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.102142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.494444
• LogD (pH = 7.4): 3.495124
• Log P: 3.4951327
• 摩尔折射率: 97.7253 cm^3
• 极化性: 38.580227 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: 3.5
• LOG S: -5.13
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 5