6-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 571152
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: c12c(=O)n(Cc3n(c4c(n3)cccn4)CCC(C)C)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1nc2c(n1CCC(C)C)nccc2
• InChI: InChI=1S/C21H20N6O2/c1-13(2)5-9-27-18(24-17-4-3-7-23-19(17)27)12-26-8-6-16-15(21(26)29)10-14(11-22)20(28)25-16/h3-4,6-8,10,13H,5,9,12H2,1-2H3,(H,25,28)
• InChIKey: QMXOPHSSMSHPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-{[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0876942
• LogD (pH = 7.4): 1.075248
• Log P: 1.0889455
• Molar Refractivity: 108.628 cm^3
• Polarizability: 40.72191 Å^3
• Polar Surface Area: 103.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -3.05
• Polar Surface Area: 109.36 Å^2
• Rotatable Bonds: 5