N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-2-yl]acetamide

• ChemBase ID: 528513
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)[C@@H](NC(=O)C)CCSC)C2
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C19H24N4O2S/c1-13(24)20-16(9-11-26-2)19(25)23-10-8-15-17(12-23)22-18(21-15)14-6-4-3-5-7-14/h3-7,16H,8-12H2,1-2H3,(H,20,24)(H,21,22)/t16-/m0/s1
• InChIKey: AODRPRCOCJLTLQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-2-yl]acetamide
• Synonyms: N-{(1S)-3-(methylthio)-1-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]propyl}acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.698201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.73969597
• LogD (pH = 7.4): 0.97138035
• Log P: 0.9754066
• Molar Refractivity: 114.0897 cm^3
• Polarizability: 40.565727 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -3.46
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6