6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 621029
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: c1(nc(on1)c1[nH]ccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc[nH]1)CCNC2
• InChI: InChI=1S/C15H15N5O/c1-9-13(11-4-6-16-7-10(11)8-18-9)14-19-15(21-20-14)12-3-2-5-17-12/h2-3,5,8,16-17H,4,6-7H2,1H3
• InChIKey: IDJPYIUBRDZHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 3-methyl-4-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.205809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4834945
• LogD (pH = 7.4): 0.07691646
• Log P: 1.6227208
• Molar Refractivity: 100.8153 cm^3
• Polarizability: 30.811005 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -1.05
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 2