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

• ChemBase ID: 593211
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nc(on1)c1nc(nc(c1)CC(C)C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CC(Cc1nc(C)nc(c1)c1onc(n1)c1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C20H24N6O/c1-11(2)7-15-8-17(24-13(4)23-15)20-25-19(26-27-20)18-12(3)22-10-14-9-21-6-5-16(14)18/h8,10-11,21H,5-7,9H2,1-4H3
• InChIKey: BKSYFBVIELSRPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-{5-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 3-methyl-4-{5-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 5-[5-(6-isobutyl-2-methyl-4-pyrimidinyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• Polarizability: 40.3871 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.16853622
• LogD (pH = 7.4): 1.7290748
• Log P: 3.2746422
• Molar Refractivity: 125.4637 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 1
• Log P: 2.21
• LOG S: -2.73