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

• ChemBase ID: 354259
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: c1(nc(on1)Cn1ncnc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)Cn1cncn1)CCNC2
• InChI: InChI=1S/C14H15N7O/c1-9-13(11-2-3-15-4-10(11)5-17-9)14-19-12(22-20-14)6-21-8-16-7-18-21/h5,7-8,15H,2-4,6H2,1H3
• InChIKey: NERFUADVWQEYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9557724
• LogD (pH = 7.4): -1.3954042
• Log P: 0.15091892
• Molar Refractivity: 103.0945 cm^3
• Polarizability: 30.139221 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.79
• LOG S: -1.0
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 3