N-butyl-3-{3H-imidazo[4,5-b]pyridin-6-yl}benzamide

• ChemBase ID: 690469
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c12[nH]cnc2cc(c2cc(C(=O)NCCCC)ccc2)cn1
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)c1cnc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H18N4O/c1-2-3-7-18-17(22)13-6-4-5-12(8-13)14-9-15-16(19-10-14)21-11-20-15/h4-6,8-11H,2-3,7H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: IWYXMMOHZLETGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-{3H-imidazo[4,5-b]pyridin-6-yl}benzamide
• IUPAC Traditional name: N-butyl-3-{3H-imidazo[4,5-b]pyridin-6-yl}benzamide
• Synonyms: N-butyl-3-(3H-imidazo[4,5-b]pyridin-6-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.85308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4540062
• LogD (pH = 7.4): 2.4547114
• Log P: 2.4547343
• Molar Refractivity: 85.7491 cm^3
• Polarizability: 34.26095 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.18
• LOG S: -3.21
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5