2-methoxy-6-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 506062
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCc1c(ncs1)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCc1scnc1C
• InChI: InChI=1S/C16H14N4O2S/c1-10-14(23-9-18-10)4-6-20-5-3-13-12(16(20)21)7-11(8-17)15(19-13)22-2/h3,5,7,9H,4,6H2,1-2H3
• InChIKey: OIUXMHCHTQSEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-6-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxo-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-methoxy-6-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7921859
• LogD (pH = 7.4): 1.7925094
• Log P: 1.7925136
• Molar Refractivity: 87.2888 cm^3
• Polarizability: 32.27434 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.64
• LOG S: -4.1
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 4