1-{imidazo[1,2-a]pyridin-3-ylmethyl}-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase ID: 637741
• Molecular Formular: C18H16N6OS
• Molecular Mass: 364.42424
• Monoisotopic Mass: 364.11063016
• SMILES: n1c(NC(=O)N(Cc2n3c(nc2)cccc3)C)snc1c1ccccc1
• Canonical SMILES: CN(C(=O)Nc1snc(n1)c1ccccc1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C18H16N6OS/c1-23(12-14-11-19-15-9-5-6-10-24(14)15)18(25)21-17-20-16(22-26-17)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,20,21,22,25)
• InChIKey: UYNVTWLESHVZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[1,2-a]pyridin-3-ylmethyl}-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC Traditional name: 1-{imidazo[1,2-a]pyridin-3-ylmethyl}-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• Synonyms: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.215494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6556423
• LogD (pH = 7.4): 3.297477
• Log P: 3.3242166
• Molar Refractivity: 113.6657 cm^3
• Polarizability: 37.946316 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -4.04
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 4