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

• ChemBase ID: 646838
• Molecular Formular: C17H13ClN4O
• Molecular Mass: 324.76432
• Monoisotopic Mass: 324.07778874
• SMILES: c1(c(cc(nc1N)c1[nH]ccc1)c1cc(c(cc1)OC)Cl)C#N
• Canonical SMILES: COc1ccc(cc1Cl)c1cc(nc(c1C#N)N)c1[nH]ccc1
• InChI: InChI=1S/C17H13ClN4O/c1-23-16-5-4-10(7-13(16)18)11-8-15(14-3-2-6-21-14)22-17(20)12(11)9-19/h2-8,21H,1H3,(H2,20,22)
• InChIKey: KFSQNIWBIPVEAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-chloro-4-methoxyphenyl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3-chloro-4-methoxyphenyl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(3-chloro-4-methoxyphenyl)-6-(1H-pyrrol-2-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.425647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.50286
• LogD (pH = 7.4): 3.5037496
• Log P: 3.5037608
• Molar Refractivity: 90.4413 cm^3
• Polarizability: 36.419067 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.64
• LOG S: -4.94
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 3