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

• ChemBase ID: 849834
• Molecular Formular: C18H15ClN4O2
• Molecular Mass: 354.7903
• Monoisotopic Mass: 354.08835342
• SMILES: c1(c(c(nc(c1)c1[nH]ccc1)N)C#N)c1c(cc(c(c1)OC)OC)Cl
• Canonical SMILES: COc1cc(Cl)c(cc1OC)c1cc(nc(c1C#N)N)c1[nH]ccc1
• InChI: InChI=1S/C18H15ClN4O2/c1-24-16-7-11(13(19)8-17(16)25-2)10-6-15(14-4-3-5-22-14)23-18(21)12(10)9-20/h3-8,22H,1-2H3,(H2,21,23)
• InChIKey: KZRXHVWGFDJTPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-chloro-4,5-dimethoxyphenyl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-chloro-4,5-dimethoxyphenyl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-chloro-4,5-dimethoxyphenyl)-6-(1H-pyrrol-2-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.424273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.345717
• LogD (pH = 7.4): 3.3460848
• Log P: 3.3460896
• Molar Refractivity: 96.9045 cm^3
• Polarizability: 38.911697 Å^3
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.59
• LOG S: -5.12
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 4