2-amino-6-(1-benzofuran-2-yl)-4-(1H-imidazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 400301
• Molecular Formular: C17H11N5O
• Molecular Mass: 301.30214
• Monoisotopic Mass: 301.09636
• SMILES: c1(c(c2nc[nH]c2)cc(c2oc3c(c2)cccc3)nc1N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]cn1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H11N5O/c18-7-12-11(14-8-20-9-21-14)6-13(22-17(12)19)16-5-10-3-1-2-4-15(10)23-16/h1-6,8-9H,(H2,19,22)(H,20,21)
• InChIKey: MNQOASKGCCTLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9672371
• LogD (pH = 7.4): 2.3928
• Log P: 2.404007
• Molar Refractivity: 85.8384 cm^3
• Polarizability: 35.593487 Å^3
• Polar Surface Area: 104.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.79
• LOG S: -4.9
• Polar Surface Area: 104.52 Å^2
• Rotatable Bonds: 2