1-{4-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl}pyrrolidin-2-one

• ChemBase ID: 658868
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C(=O)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C21H26N4O3/c1-28-16-6-2-5-15(13-16)21-22-17-9-12-25(14-18(17)23-21)20(27)8-4-11-24-10-3-7-19(24)26/h2,5-6,13H,3-4,7-12,14H2,1H3,(H,22,23)
• InChIKey: HWVLRMZPHBDVAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl}pyrrolidin-2-one
• Synonyms: 1-{4-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.679176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35753953
• LogD (pH = 7.4): 0.5702919
• Log P: 0.5738957
• Molar Refractivity: 116.2167 cm^3
• Polarizability: 41.142277 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -3.14
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6