N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 364826
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c12nc(cn1cccn2)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C18H18N4O3/c1-24-15-5-2-4-12-8-13(11-25-16(12)15)17(23)20-9-14-10-22-7-3-6-19-18(22)21-14/h2-7,10,13H,8-9,11H2,1H3,(H,20,23)
• InChIKey: BYCHVQRPSUORQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-8-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.603747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.57656324
• LogD (pH = 7.4): 0.5777249
• Log P: 0.57773995
• Molar Refractivity: 92.5218 cm^3
• Polarizability: 34.90271 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -2.29
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4