6-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 739826
• Molecular Formular: C18H13N5O2
• Molecular Mass: 331.32812
• Monoisotopic Mass: 331.10692468
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H13N5O2/c19-10-11-9-12-13(22-17(11)24)5-7-23(18(12)25)8-6-16-20-14-3-1-2-4-15(14)21-16/h1-5,7,9H,6,8H2,(H,20,21)(H,22,24)
• InChIKey: MNUQJKXPJRFCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.32405633
• Log P: 0.34157446
• Molar Refractivity: 92.2128 cm^3
• Polarizability: 34.97815 Å^3
• Polar Surface Area: 101.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.840241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11489189

供应商提供(Chembridge)

• Log P: -0.06
• LOG S: -3.14
• Polar Surface Area: 107.33 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2