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

• ChemBase编号: 838202
• 分子式: C18H15FN4O
• 平均质量: 322.3363032
• 单一同位素质量: 322.12298934
• SMILES: c1(c(c(nc(c2cn(cc2)C)c1)N)C#N)c1c(ccc(c1)F)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(F)ccc1OC)c1ccn(c1)C
• InChI: InChI=1S/C18H15FN4O/c1-23-6-5-11(10-23)16-8-13(15(9-20)18(21)22-16)14-7-12(19)3-4-17(14)24-2/h3-8,10H,1-2H3,(H2,21,22)
• InChIKey: OFPYQIBJCUDYLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.156271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3458679
• LogD (pH = 7.4): 3.3460903
• Log P: 3.346093
• 摩尔折射率: 90.8721 cm^3
• 极化性: 35.950317 Å^3
• 极化表面积: 76.86 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: 1
• Log P: 3.38
• LOG S: -4.7
• 极化表面积: 76.86 Å^2
• 可自由旋转的化学键: 3