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

• ChemBase ID: 761917
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c1(nc(on1)C(OC)CC)c1c2c(CN(C(=O)CN)CC2)cnc1C
• Canonical SMILES: CCC(c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)CN)OC
• InChI: InChI=1S/C17H23N5O3/c1-4-13(24-3)17-20-16(21-25-17)15-10(2)19-8-11-9-22(14(23)7-18)6-5-12(11)15/h8,13H,4-7,9,18H2,1-3H3
• InChIKey: YKEMPSBHYXVFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-{5-[5-(1-methoxypropyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one
• IUPAC Traditional name: 2-amino-1-{5-[5-(1-methoxypropyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl}ethanone
• Synonyms: 2-[5-[5-(1-methoxypropyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0754588
• LogD (pH = 7.4): -0.32504562
• Log P: 0.47952688
• Molar Refractivity: 103.915 cm^3
• Polarizability: 35.880455 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.74
• LOG S: -2.4
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 5