(5S)-5-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidin-2-one

• ChemBase ID: 626149
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)[C@H]1NC(=O)CC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C18H20N4O3/c1-25-12-4-2-3-11(9-12)17-20-13-7-8-22(10-15(13)21-17)18(24)14-5-6-16(23)19-14/h2-4,9,14H,5-8,10H2,1H3,(H,19,23)(H,20,21)/t14-/m0/s1
• InChIKey: YATLRYWNQIKAHF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.093585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17984743
• LogD (pH = 7.4): 0.032840285
• Log P: 0.036501948
• Molar Refractivity: 101.6109 cm^3
• Polarizability: 35.627995 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.61
• LOG S: -2.47
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 3