5-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 714459
• Molecular Formular: C17H20N4O5
• Molecular Mass: 360.3645
• Monoisotopic Mass: 360.14336976
• SMILES: N1(C(=O)c2cc(oc2)CN2CCOCC2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H20N4O5/c22-16(11-5-12(26-9-11)7-20-1-3-25-4-2-20)21-8-14-13(18-10-19-14)6-15(21)17(23)24/h5,9-10,15H,1-4,6-8H2,(H,18,19)(H,23,24)
• InChIKey: MWQCCSMMURQZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[5-(4-morpholinylmethyl)-3-furoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1753345
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5435095
• LogD (pH = 7.4): -3.4437175
• Log P: -2.5202882
• Molar Refractivity: 91.1105 cm^3
• Polarizability: 34.43238 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.84
• LOG S: -1.57
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 4