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

• ChemBase ID: 668651
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(nc(on1)C(n1c(ncc1)C)C)c1c2c(CN(C(=O)C3CC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)C(n1ccnc1C)C)C)C1CC1
• InChI: InChI=1S/C21H24N6O2/c1-12-18(19-24-20(29-25-19)13(2)27-9-7-22-14(27)3)17-6-8-26(11-16(17)10-23-12)21(28)15-4-5-15/h7,9-10,13,15H,4-6,8,11H2,1-3H3
• InChIKey: GWVBSMMITUXUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-6-methyl-5-{5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 2-cyclopropanecarbonyl-6-methyl-5-{5-[1-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 2-(cyclopropylcarbonyl)-6-methyl-5-{5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7028491
• LogD (pH = 7.4): 1.595842
• Log P: 1.8124653
• Molar Refractivity: 118.7682 cm^3
• Polarizability: 41.017963 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.57
• LOG S: -2.89
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4