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

• ChemBase ID: 832262
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: c12C(C(=O)NCc3nc(cs3)C(C)(C)C)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C15H21N5OS/c1-15(2,3)10-7-22-11(20-10)6-17-14(21)13-12-9(4-5-16-13)18-8-19-12/h7-8,13,16H,4-6H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: HHSDWWWMWCUKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5210495
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.21497898
• LogD (pH = 7.4): 0.9242549
• Log P: 1.024175
• Molar Refractivity: 85.177 cm^3
• Polarizability: 32.957138 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.48
• LOG S: -1.94
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4