6-({7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase ID: 552371
• Molecular Formular: C18H14N4O2
• Molecular Mass: 318.32936
• Monoisotopic Mass: 318.11167571
• SMILES: n12c(nc(cc1=O)Cn1c(=O)c3c(cc1)nccc3)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)c(=O)cc(n2)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C18H14N4O2/c1-12-4-5-16-20-13(9-17(23)22(16)10-12)11-21-8-6-15-14(18(21)24)3-2-7-19-15/h2-10H,11H2,1H3
• InChIKey: DNEPLLFYXAVLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 6-({7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1,6-naphthyridin-5-one
• Synonyms: 7-methyl-2-[(5-oxo-1,6-naphthyridin-6(5H)-yl)methyl]-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -2.91
• Polar Surface Area: 69.26 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0160881
• LogD (pH = 7.4): 1.0190243
• Log P: 1.0190618
• Molar Refractivity: 92.0411 cm^3
• Polarizability: 33.22851 Å^3
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 2