N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase ID: 839399
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NC(c1nc2c([nH]1)cccc2)CCSC
• Canonical SMILES: CSCCC(c1nc2c([nH]1)cccc2)NC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C19H19N5OS/c1-26-11-8-16(18-21-14-4-2-3-5-15(14)22-18)23-19(25)13-6-7-17-20-9-10-24(17)12-13/h2-7,9-10,12,16H,8,11H2,1H3,(H,21,22)(H,23,25)
• InChIKey: RKGWXYGSRRJPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]imidazo[1,2-a]pyridine-6-carboxamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]imidazo[1,2-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.394577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3994486
• LogD (pH = 7.4): 2.1116335
• Log P: 2.1379561
• Molar Refractivity: 104.3442 cm^3
• Polarizability: 40.456524 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -5.36
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6