7-amino-4-(2,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 610588
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c12NC(=O)CC(c2ccc(n1)N)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C1CC(=O)Nc2c1ccc(n2)N
• InChI: InChI=1S/C16H17N3O3/c1-21-9-3-4-10(13(7-9)22-2)12-8-15(20)19-16-11(12)5-6-14(17)18-16/h3-7,12H,8H2,1-2H3,(H3,17,18,19,20)
• InChIKey: GTZLNRUIQQSDDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-(2,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 7-amino-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 7-amino-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1,8-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934089
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4193975
• LogD (pH = 7.4): 1.7577213
• Log P: 1.7644161
• Molar Refractivity: 84.9264 cm^3
• Polarizability: 31.204397 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -2.95
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 3