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

• ChemBase ID: 669038
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(nc(on1)c1cc(n2cccc2)c(cc1)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc(c(c1)n1cccc1)C)CCNC2
• InChI: InChI=1S/C22H21N5O/c1-14-5-6-16(11-19(14)27-9-3-4-10-27)22-25-21(26-28-22)20-15(2)24-13-17-12-23-8-7-18(17)20/h3-6,9-11,13,23H,7-8,12H2,1-2H3
• InChIKey: OTYRPSPHPKOTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0276911
• LogD (pH = 7.4): 2.5879457
• Log P: 4.134063
• Molar Refractivity: 140.9726 cm^3
• Polarizability: 42.880016 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.44
• LOG S: -3.84
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 3