6-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 858203
• Molecular Formular: C18H13N3O2
• Molecular Mass: 303.31472
• Monoisotopic Mass: 303.10077667
• SMILES: c12c(=O)n(C3Cc4c(C3)cccc4)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H13N3O2/c19-10-13-9-15-16(20-17(13)22)5-6-21(18(15)23)14-7-11-3-1-2-4-12(11)8-14/h1-6,9,14H,7-8H2,(H,20,22)
• InChIKey: JZGAFPYBDDUNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1332783
• LogD (pH = 7.4): 1.1197724
• Log P: 1.1334538
• Molar Refractivity: 87.0107 cm^3
• Polarizability: 31.777079 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.67
• LOG S: -2.25
• Polar Surface Area: 78.65 Å^2
• Rotatable Bonds: 1