5-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 338543
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1oc(cc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C19H24N4O4/c1-12-4-7-22(8-5-12)10-13-2-3-15(27-13)18(24)23-9-6-14-16(21-11-20-14)17(23)19(25)26/h2-3,11-12,17H,4-10H2,1H3,(H,20,21)(H,25,26)
• InChIKey: VMAVRIDYPNBSNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.874862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4032452
• LogD (pH = 7.4): -1.9784108
• Log P: -1.948833
• Molar Refractivity: 98.7543 cm^3
• Polarizability: 37.3483 Å^3
• Polar Surface Area: 102.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.08
• LOG S: -3.29
• Polar Surface Area: 102.67 Å^2
• Rotatable Bonds: 4