1-{5-[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 391856
• Molecular Formular: C19H18N4O3S
• Molecular Mass: 382.43622
• Monoisotopic Mass: 382.10996146
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)c3sc(cc3)C(=O)C)CC2)cnc1C
• Canonical SMILES: Cc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H18N4O3S/c1-10-17(18-21-12(3)26-22-18)14-6-7-23(9-13(14)8-20-10)19(25)16-5-4-15(27-16)11(2)24/h4-5,8H,6-7,9H2,1-3H3
• InChIKey: BRPKCOIEDLHKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(5-{[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.685509
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8631197
• LogD (pH = 7.4): 1.886316
• Log P: 1.8866204
• Molar Refractivity: 112.8313 cm^3
• Polarizability: 38.05107 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.25
• LOG S: -3.06
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 3