2-amino-4-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 357623
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: c1(c(c(nc(c1)c1c[nH]cc1)N)C#N)c1c(cc(c(c1)OC)SC)OC
• Canonical SMILES: COc1cc(SC)c(cc1c1cc(nc(c1C#N)N)c1cc[nH]c1)OC
• InChI: InChI=1S/C19H18N4O2S/c1-24-16-8-18(26-3)17(25-2)7-13(16)12-6-15(11-4-5-22-10-11)23-19(21)14(12)9-20/h4-8,10,22H,1-3H3,(H2,21,23)
• InChIKey: OUDAGLDWLFVDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[2,5-dimethoxy-4-(methylthio)phenyl]-6-(1H-pyrrol-3-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.16697
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4499967
• LogD (pH = 7.4): 3.4502575
• Log P: 3.4502609
• Molar Refractivity: 104.9811 cm^3
• Polarizability: 41.968285 Å^3
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.16
• LOG S: -4.83
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 5