5-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 854921
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c1(C(=O)N2C(Cc3c(C2)nc[nH]3)C(=O)O)c(=O)n(c(cc1C)C)CC
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1Cc2nc[nH]c2CC1C(=O)O)C
• InChI: InChI=1S/C17H20N4O4/c1-4-20-10(3)5-9(2)14(15(20)22)16(23)21-7-12-11(18-8-19-12)6-13(21)17(24)25/h5,8,13H,4,6-7H2,1-3H3,(H,18,19)(H,24,25)
• InChIKey: QRHHWWOCXBRYMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6831968
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9769071
• LogD (pH = 7.4): -3.2038014
• Log P: -1.8970277
• Molar Refractivity: 91.6542 cm^3
• Polarizability: 33.997433 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.18
• LOG S: -2.87
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 3