2-amino-4-(5-fluoro-2-methoxyphenyl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 687352
• 分子式: C17H13FN4O
• 平均质量: 308.3097232
• 单一同位素质量: 308.10733928
• SMILES: c1(c(c(nc(c1)c1[nH]ccc1)N)C#N)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1cc(nc(c1C#N)N)c1[nH]ccc1)F
• InChI: InChI=1S/C17H13FN4O/c1-23-16-5-4-10(18)7-12(16)11-8-15(14-3-2-6-21-14)22-17(20)13(11)9-19/h2-8,21H,1H3,(H2,20,22)
• InChIKey: CXYWNYHKSVFZMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.423365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0421865
• LogD (pH = 7.4): 3.0424151
• Log P: 3.042418
• 摩尔折射率: 85.8529 cm^3
• 极化性: 34.180832 Å^3
• 极化表面积: 87.72 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: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.33
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 3