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

• ChemBase ID: 745717
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(c2nc(c3c4c(CN(CC4)CCCC)cnc3C)no2)n(nc(c1)C)C
• Canonical SMILES: CCCCN1CCc2c(C1)cnc(c2c1noc(n1)c1cc(nn1C)C)C
• InChI: InChI=1S/C20H26N6O/c1-5-6-8-26-9-7-16-15(12-26)11-21-14(3)18(16)19-22-20(27-24-19)17-10-13(2)23-25(17)4/h10-11H,5-9,12H2,1-4H3
• InChIKey: BNOLUUUGDJTOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-[5-(1,3-dimethyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 2-butyl-5-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 2-butyl-5-[5-(1,3-dimethyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.15650173
• LogD (pH = 7.4): 1.6251199
• Log P: 2.8134623
• Molar Refractivity: 138.7197 cm^3
• Polarizability: 40.810505 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.75
• LOG S: -3.22
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5