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

• ChemBase编号: 415492
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(c(c(nc(c2cn(cc2)C)c1)N)C#N)c1c(cc(c(c1)OC)OC)F
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)c(cc1F)OC)c1ccn(c1)C
• InChI: InChI=1S/C19H17FN4O2/c1-24-5-4-11(10-24)16-6-12(14(9-21)19(22)23-16)13-7-17(25-2)18(26-3)8-15(13)20/h4-8,10H,1-3H3,(H2,22,23)
• InChIKey: QZWVPAGMIHLIHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.144167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1882248
• LogD (pH = 7.4): 3.1884193
• Log P: 3.1884217
• 摩尔折射率: 97.3353 cm^3
• 极化性: 38.45982 Å^3
• 极化表面积: 86.09 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: 1
• Log P: 3.73
• LOG S: -5.22
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 4