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

• ChemBase ID: 646114
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(nc(on1)C1CN(CC1)C)c1c2c(CN(C(=O)CN)CC2)cnc1C
• Canonical SMILES: NCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C1CCN(C1)C)C
• InChI: InChI=1S/C18H24N6O2/c1-11-16(17-21-18(26-22-17)12-3-5-23(2)9-12)14-4-6-24(15(25)7-19)10-13(14)8-20-11/h8,12H,3-7,9-10,19H2,1-2H3
• InChIKey: ONLHPQQTXRGENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.8523784
• LogD (pH = 7.4): -2.3798668
• Log P: -0.15872236
• Molar Refractivity: 109.415 cm^3
• Polarizability: 37.734562 Å^3
• Polar Surface Area: 101.38 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: -1.35
• LOG S: -1.96
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 3