2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(4-methyl-1H-imidazol-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 484362
• 分子式: C16H12FN5O
• 平均质量: 309.2977832
• 单一同位素质量: 309.10258825
• SMILES: c1(c(c(nc(c2c(cc(cc2)O)F)c1)N)C#N)c1c(nc[nH]1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]cnc1C)c1ccc(cc1F)O
• InChI: InChI=1S/C16H12FN5O/c1-8-15(21-7-20-8)11-5-14(22-16(19)12(11)6-18)10-3-2-9(23)4-13(10)17/h2-5,7,23H,1H3,(H2,19,22)(H,20,21)
• InChIKey: MYCGHZICUKVGQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(4-methyl-1H-imidazol-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5-methyl-3H-imidazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(4-methyl-1H-imidazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 7.778955
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2274038
• LogD (pH = 7.4): 1.6538016
• Log P: 1.7083931
• 摩尔折射率: 84.1581 cm^3
• 极化性: 33.12924 Å^3
• 极化表面积: 111.61 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: 4
• 质子供体: 3
• Log P: 3.77
• LOG S: -4.36
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 2