2-amino-1-{6-methyl-5-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}propan-1-one

• ChemBase ID: 379061
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(nc(on1)C1CCOCC1)c1c2c(CN(C(=O)C(N)C)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)C1CCOCC1)C)C(N)C
• InChI: InChI=1S/C19H25N5O3/c1-11(20)19(25)24-6-3-15-14(10-24)9-21-12(2)16(15)17-22-18(27-23-17)13-4-7-26-8-5-13/h9,11,13H,3-8,10,20H2,1-2H3
• InChIKey: AKQQVMYEMUKCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-{6-methyl-5-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}propan-1-one
• IUPAC Traditional name: 2-amino-1-{6-methyl-5-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}propan-1-one
• Synonyms: 1-[6-methyl-5-[5-(tetrahydro-2H-pyran-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]-1-oxo-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2187746
• LogD (pH = 7.4): -0.5017021
• Log P: 0.5201397
• Molar Refractivity: 111.6883 cm^3
• Polarizability: 38.755844 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.05
• LOG S: -2.32
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 3