2-amino-6-(3,5-difluorophenyl)-4-(5-hydroxy-2-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 858618
• 分子式: C19H13F2N3O2
• 平均质量: 353.3222264
• 单一同位素质量: 353.09758311
• SMILES: c1(c(c(nc(c1)c1cc(cc(c1)F)F)N)C#N)c1c(ccc(c1)O)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(O)ccc1OC)c1cc(F)cc(c1)F
• InChI: InChI=1S/C19H13F2N3O2/c1-26-18-3-2-13(25)7-15(18)14-8-17(24-19(23)16(14)9-22)10-4-11(20)6-12(21)5-10/h2-8,25H,1H3,(H2,23,24)
• InChIKey: GNJCHDSHPFTKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,5-difluorophenyl)-4-(5-hydroxy-2-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-difluorophenyl)-4-(5-hydroxy-2-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-difluorophenyl)-4-(5-hydroxy-2-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.371098
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.881352
• LogD (pH = 7.4): 3.877075
• Log P: 3.8816695
• 摩尔折射率: 93.4139 cm^3
• 极化性: 36.72911 Å^3
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.48
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 3