5-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 700475
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: N1(C(=O)c2c(oc(c2)CN(CC)CC)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: CCN(Cc1cc(c(o1)C)C(=O)N1Cc2nc[nH]c2CC1C(=O)O)CC
• InChI: InChI=1S/C18H24N4O4/c1-4-21(5-2)8-12-6-13(11(3)26-12)17(23)22-9-15-14(19-10-20-15)7-16(22)18(24)25/h6,10,16H,4-5,7-9H2,1-3H3,(H,19,20)(H,24,25)
• InChIKey: XIPBHDVGXXOJRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3014753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9031515
• LogD (pH = 7.4): -2.4278917
• Log P: -2.4174182
• Molar Refractivity: 96.6829 cm^3
• Polarizability: 36.15814 Å^3
• Polar Surface Area: 102.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.48
• LOG S: -2.24
• Polar Surface Area: 102.67 Å^2
• Rotatable Bonds: 6