2-amino-4-(2-fluoro-5-methoxyphenyl)-6-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 776756
• 分子式: C18H13FN4O
• 平均质量: 320.3204232
• 单一同位素质量: 320.10733928
• SMILES: c1(c(c(nc(c1)c1cnccc1)N)C#N)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1cc(nc(c1C#N)N)c1cccnc1)F
• InChI: InChI=1S/C18H13FN4O/c1-24-12-4-5-16(19)14(7-12)13-8-17(11-3-2-6-22-10-11)23-18(21)15(13)9-20/h2-8,10H,1H3,(H2,21,23)
• InChIKey: JRWIQYYPTWAPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-fluoro-5-methoxyphenyl)-6-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-fluoro-5-methoxyphenyl)-6-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(2-fluoro-5-methoxyphenyl)-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.1227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.80212
• LogD (pH = 7.4): 2.824565
• Log P: 2.8248603
• 摩尔折射率: 89.0597 cm^3
• 极化性: 35.58814 Å^3
• 极化表面积: 84.82 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: 1
• Log P: 3.68
• LOG S: -4.94
• 极化表面积: 84.82 Å^2
• 可自由旋转的化学键: 3