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

• ChemBase ID: 471488
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: c1(nc(on1)c1cc2nc([nH]c2cc1)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc3c(c1)nc([nH]3)C)CCNC2
• InChI: InChI=1S/C19H18N6O/c1-10-17(14-5-6-20-8-13(14)9-21-10)18-24-19(26-25-18)12-3-4-15-16(7-12)23-11(2)22-15/h3-4,7,9,20H,5-6,8H2,1-2H3,(H,22,23)
• InChIKey: QDFCRRPLDOSBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850422
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4186943
• LogD (pH = 7.4): 0.6954823
• Log P: 2.2576792
• Molar Refractivity: 119.5302 cm^3
• Polarizability: 39.202507 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.63
• LOG S: -2.1
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 2