6-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 479669
• Molecular Formular: C18H14N4O2
• Molecular Mass: 318.32936
• Monoisotopic Mass: 318.11167571
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1cc2c(nc1)CCC2
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1cnc2c(c1)CCC2
• InChI: InChI=1S/C18H14N4O2/c19-8-13-7-14-16(21-17(13)23)4-5-22(18(14)24)10-11-6-12-2-1-3-15(12)20-9-11/h4-7,9H,1-3,10H2,(H,21,23)
• InChIKey: DAPUNOVELMKQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.030079203
• LogD (pH = 7.4): 0.38744068
• Log P: 0.40906617
• Molar Refractivity: 89.5764 cm^3
• Polarizability: 32.58135 Å^3
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.23
• LOG S: -1.6
• Polar Surface Area: 91.54 Å^2
• Rotatable Bonds: 2