1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea

• ChemBase ID: 365969
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: n1nc(cn1C(C)C)NC(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C15H19N7O/c1-10(2)22-9-13(19-20-22)18-15(23)16-6-12-8-21-7-11(3)4-5-14(21)17-12/h4-5,7-10H,6H2,1-3H3,(H2,16,18,23)
• InChIKey: NJCQBMFPXBALEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea
• IUPAC Traditional name: 3-(1-isopropyl-1,2,3-triazol-4-yl)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)urea
• Synonyms: N-(1-isopropyl-1H-1,2,3-triazol-4-yl)-N'-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.910485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88408285
• LogD (pH = 7.4): 1.5942433
• Log P: 1.6215814
• Molar Refractivity: 100.2457 cm^3
• Polarizability: 32.072243 Å^3
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -2.13
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 4