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

• ChemBase编号: 364256
• 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)OC)F
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)ccc1F)c1ccc[nH]1
• InChI: InChI=1S/C17H13FN4O/c1-23-10-4-5-14(18)12(7-10)11-8-16(15-3-2-6-21-15)22-17(20)13(11)9-19/h2-8,21H,1H3,(H2,20,22)
• InChIKey: MMCIMWGJSVQOCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.422883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0422618
• LogD (pH = 7.4): 3.042416
• Log P: 3.042418
• 摩尔折射率: 85.8529 cm^3
• 极化性: 34.182472 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: 3.65
• LOG S: -4.83
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 3