7-amino-4-[3-(pyridin-2-ylmethoxy)phenyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 484146
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c12NC(=O)CC(c2ccc(n1)N)c1cc(OCc2ncccc2)ccc1
• Canonical SMILES: O=C1Nc2nc(N)ccc2C(C1)c1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C20H18N4O2/c21-18-8-7-16-17(11-19(25)24-20(16)23-18)13-4-3-6-15(10-13)26-12-14-5-1-2-9-22-14/h1-10,17H,11-12H2,(H3,21,23,24,25)
• InChIKey: KBCUNPONYWGLQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-[3-(pyridin-2-ylmethoxy)phenyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 7-amino-4-[3-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 7-amino-4-[3-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1,8-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -2.31
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.1571128
• LogD (pH = 7.4): 2.503555
• Log P: 2.51036
• Molar Refractivity: 100.3967 cm^3
• Polarizability: 37.362755 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.934392
• H Acceptors: 5