6-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 716114
• Molecular Formular: C19H15N5O2
• Molecular Mass: 345.3547
• Monoisotopic Mass: 345.12257475
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H15N5O2/c1-26-18-12(11-20)10-13-14(23-18)6-8-24(19(13)25)9-7-17-21-15-4-2-3-5-16(15)22-17/h2-6,8,10H,7,9H2,1H3,(H,21,22)
• InChIKey: UAFHTSSSQOUFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[2-(1H-benzimidazol-2-yl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9511805
• LogD (pH = 7.4): 2.173846
• Log P: 2.1776874
• Molar Refractivity: 95.7763 cm^3
• Polarizability: 36.99797 Å^3
• Polar Surface Area: 94.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.36
• LOG S: -4.85
• Polar Surface Area: 96.59 Å^2
• Rotatable Bonds: 4