2-amino-6-(4-fluorophenyl)-4-(3-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 751096
• 分子式: C18H12FN3O
• 平均质量: 305.3057832
• 单一同位素质量: 305.09644024
• SMILES: c1(c(cc(nc1N)c1ccc(cc1)F)c1cc(O)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H12FN3O/c19-13-6-4-11(5-7-13)17-9-15(16(10-20)18(21)22-17)12-2-1-3-14(23)8-12/h1-9,23H,(H2,21,22)
• InChIKey: GUJMLPAMTKQWIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8952193
• LogD (pH = 7.4): 3.8920093
• Log P: 3.8966389
• 摩尔折射率: 86.7343 cm^3
• 极化性: 34.576283 Å^3
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.81
• LOG S: -4.36
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 2