N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 777463
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c12C(C(=O)NCC3(c4cc(cc(c4)C)C)CCCC3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCC1(CCCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H28N4O/c1-14-9-15(2)11-16(10-14)21(6-3-4-7-21)12-23-20(26)19-18-17(5-8-22-19)24-13-25-18/h9-11,13,19,22H,3-8,12H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: GMSIUTUPXBTBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.887746
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6057609
• LogD (pH = 7.4): 2.74521
• Log P: 2.8451984
• Molar Refractivity: 103.4546 cm^3
• Polarizability: 39.875805 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.04
• LOG S: -3.51
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4