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

• ChemBase编号: 717773
• 分子式: C17H13FN4
• 平均质量: 292.3103232
• 单一同位素质量: 292.11242466
• SMILES: c1(c(c2c(cc(cc2)F)C)cc(nc1N)c1[nH]ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1C)F)c1ccc[nH]1
• InChI: InChI=1S/C17H13FN4/c1-10-7-11(18)4-5-12(10)13-8-16(15-3-2-6-21-15)22-17(20)14(13)9-19/h2-8,21H,1H3,(H2,20,22)
• InChIKey: FBCUYDSSBANELV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.425589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7125409
• LogD (pH = 7.4): 3.7134986
• Log P: 3.7135108
• 摩尔折射率: 84.4309 cm^3
• 极化性: 33.44289 Å^3
• 极化表面积: 78.49 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: 2
• 质子供体: 2
• Log P: 3.7
• LOG S: -4.76
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 2