5-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 624557
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(nc(on1)C1CCCCC1)c1c2c(CN(C(=O)c3[nH]ccc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CCCCC1)CCN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C22H25N5O2/c1-14-19(20-25-21(29-26-20)15-6-3-2-4-7-15)17-9-11-27(13-16(17)12-24-14)22(28)18-8-5-10-23-18/h5,8,10,12,15,23H,2-4,6-7,9,11,13H2,1H3
• InChIKey: JNSLJEFUFRJAHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 5-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 5-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(1H-pyrrol-2-ylcarbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.182479
• LogD (pH = 7.4): 3.205654
• Log P: 3.2059581
• Molar Refractivity: 121.593 cm^3
• Polarizability: 41.764095 Å^3
• Polar Surface Area: 87.91 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: 2.73
• LOG S: -4.38
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3