6-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 345612
• Molecular Formular: C15H14N6O2
• Molecular Mass: 310.31066
• Monoisotopic Mass: 310.11782372
• SMILES: c1(nc(c2n[nH]c(=O)cc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc(=O)[nH]n1)CCNC2
• InChI: InChI=1S/C15H14N6O2/c1-8-13(10-4-5-16-6-9(10)7-17-8)14-18-15(23-21-14)11-2-3-12(22)20-19-11/h2-3,7,16H,4-6H2,1H3,(H,20,22)
• InChIKey: GCVUUJKKUIIHPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2H-pyridazin-3-one
• Synonyms: 6-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.236307
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5227885
• LogD (pH = 7.4): -0.96226037
• Log P: 0.36272672
• Molar Refractivity: 95.2 cm^3
• Polarizability: 31.193172 Å^3
• Polar Surface Area: 105.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.63
• LOG S: -2.23
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 2