5-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 476595
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1C(Cc2c(C1)[nH]cn2)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1Cc2[nH]cnc2CC1C(=O)O
• InChI: InChI=1S/C18H18N4O4/c1-26-12-2-3-13-10(5-12)4-11(17(23)21-13)7-22-8-15-14(19-9-20-15)6-16(22)18(24)25/h2-5,9,16H,6-8H2,1H3,(H,19,20)(H,21,23)(H,24,25)
• InChIKey: NGLGDJUVPPOQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.83989173
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0487332
• LogD (pH = 7.4): -2.0134637
• Log P: -1.8624992
• Molar Refractivity: 95.6076 cm^3
• Polarizability: 35.639812 Å^3
• Polar Surface Area: 107.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.89
• LOG S: -4.61
• Polar Surface Area: 111.31 Å^2
• Rotatable Bonds: 4