N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 324390
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H19N5OS/c1-23(18(24)16-15-14(7-8-19-16)20-11-21-15)9-13-10-25-17(22-13)12-5-3-2-4-6-12/h2-6,10-11,16,19H,7-9H2,1H3,(H,20,21)
• InChIKey: HRPQSXPTJCNONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08158093
• LogD (pH = 7.4): 1.2442085
• Log P: 1.3500203
• Molar Refractivity: 107.0322 cm^3
• Polarizability: 37.758907 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: -2.39
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4