2-ethyl-1,6-dimethyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,4-dihydropyridin-4-one

• ChemBase ID: 589573
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(c2nc(c3c4c(cnc3C)CNCC4)no2)c(n(c(cc1=O)C)C)CC
• Canonical SMILES: CCc1c(c2onc(n2)c2c(C)ncc3c2CCNC3)c(=O)cc(n1C)C
• InChI: InChI=1S/C20H23N5O2/c1-5-15-18(16(26)8-11(2)25(15)4)20-23-19(24-27-20)17-12(3)22-10-13-9-21-7-6-14(13)17/h8,10,21H,5-7,9H2,1-4H3
• InChIKey: CNVAWVQAWWAUSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1,6-dimethyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-ethyl-1,6-dimethyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-4-one
• Synonyms: 2-ethyl-1,6-dimethyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6123422
• LogD (pH = 7.4): 0.9948378
• Log P: 2.4450784
• Molar Refractivity: 118.022 cm^3
• Polarizability: 39.471977 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.51
• LOG S: -0.42
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 3