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

• ChemBase ID: 689343
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(nc(on1)C(CC)(C)C)c1c2c(CN(CC2)Cc2ccncc2)cnc1C
• Canonical SMILES: CCC(c1onc(n1)c1c(C)ncc2c1CCN(C2)Cc1ccncc1)(C)C
• InChI: InChI=1S/C22H27N5O/c1-5-22(3,4)21-25-20(26-28-21)19-15(2)24-12-17-14-27(11-8-18(17)19)13-16-6-9-23-10-7-16/h6-7,9-10,12H,5,8,11,13-14H2,1-4H3
• InChIKey: BIOYCUQETBPLCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7866127
• LogD (pH = 7.4): 3.5171323
• Log P: 3.9756668
• Molar Refractivity: 121.5719 cm^3
• Polarizability: 42.48865 Å^3
• Polar Surface Area: 67.94 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: 2.9
• LOG S: -2.12
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 5