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

• ChemBase ID: 596025
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c12C(C(=O)NCc3nc(sc3)Cc3ccccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5OS/c24-18(17-16-14(6-7-19-17)21-11-22-16)20-9-13-10-25-15(23-13)8-12-4-2-1-3-5-12/h1-5,10-11,17,19H,6-9H2,(H,20,24)(H,21,22)
• InChIKey: VSETWRYFUZRWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.6564455
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.18050233
• LogD (pH = 7.4): 0.9590529
• Log P: 1.0589786
• Molar Refractivity: 96.1965 cm^3
• Polarizability: 37.00527 Å^3
• Polar Surface Area: 82.7 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 0.0
• LOG S: -3.09
• Polar Surface Area: 82.7 Å^2