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

• ChemBase ID: 679284
• Molecular Formular: C20H14N4O
• Molecular Mass: 326.35136
• Monoisotopic Mass: 326.11676109
• SMILES: c1(c(c(nc(c1)c1c[nH]cc1)N)C#N)c1c2c(c(cc1)O)cccc2
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c2c1cccc2)O)c1c[nH]cc1
• InChI: InChI=1S/C20H14N4O/c21-10-17-16(9-18(24-20(17)22)12-7-8-23-11-12)14-5-6-19(25)15-4-2-1-3-13(14)15/h1-9,11,23,25H,(H2,22,24)
• InChIKey: CVOOGYQQSCIYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.462227
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8220959
• LogD (pH = 7.4): 3.7874413
• Log P: 3.8232977
• Molar Refractivity: 97.7269 cm^3
• Polarizability: 40.290173 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.61
• LOG S: -4.35
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 2