2-amino-4-[3-(difluoromethoxy)phenyl]-6-(4-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 366142
• 分子式: C19H13F2N3O2
• 平均质量: 353.3222264
• 单一同位素质量: 353.09758311
• SMILES: c1(c(cc(nc1N)c1ccc(cc1)O)c1cc(OC(F)F)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OC(F)F)c1ccc(cc1)O
• InChI: InChI=1S/C19H13F2N3O2/c20-19(21)26-14-3-1-2-12(8-14)15-9-17(24-18(23)16(15)10-22)11-4-6-13(25)7-5-11/h1-9,19,25H,(H2,23,24)
• InChIKey: RUPHPBWBKXKQLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.999458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5213594
• LogD (pH = 7.4): 4.512284
• Log P: 4.523024
• 摩尔折射率: 92.99 cm^3
• 极化性: 36.78715 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: 3.79
• LOG S: -4.7
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 4