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

• ChemBase ID: 690446
• Molecular Formular: C15H12N6O
• Molecular Mass: 292.29538
• Monoisotopic Mass: 292.10725903
• SMILES: c1(c(nc(cc1c1cnc(nc1)OC)c1[nH]ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1ccc[nH]1
• InChI: InChI=1S/C15H12N6O/c1-22-15-19-7-9(8-20-15)10-5-13(12-3-2-4-18-12)21-14(17)11(10)6-16/h2-5,7-8,18H,1H3,(H2,17,21)
• InChIKey: RMGKHVNAVYUBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.423139
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6547638
• LogD (pH = 7.4): 1.654989
• Log P: 1.6549919
• Molar Refractivity: 82.2468 cm^3
• Polarizability: 32.75694 Å^3
• Polar Surface Area: 113.5 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -2.89
• Polar Surface Area: 113.5 Å^2