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

• ChemBase ID: 484069
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c12c(=O)n(CC(c3c(ccs3)C)N(C)C)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CC(c1sccc1C)N(C)C
• InChI: InChI=1S/C18H18N4O2S/c1-11-5-7-25-16(11)15(21(2)3)10-22-6-4-14-13(18(22)24)8-12(9-19)17(23)20-14/h4-8,15H,10H2,1-3H3,(H,20,23)
• InChIKey: QYSNJRPVZPSFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.966873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5234451
• LogD (pH = 7.4): 0.23079689
• Log P: 0.84242606
• Molar Refractivity: 98.8963 cm^3
• Polarizability: 36.308605 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 81.89 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.6