N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase ID: 459888
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C18H18N4O3/c1-24-14-4-3-13-7-12(11-25-16(13)8-14)9-20-17(23)15-10-22-6-2-5-19-18(22)21-15/h2-6,8,10,12H,7,9,11H2,1H3,(H,20,23)
• InChIKey: MOPFJVRILBEGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.449542
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89823806
• LogD (pH = 7.4): 0.89824986
• Log P: 0.89825004
• Molar Refractivity: 93.3279 cm^3
• Polarizability: 34.70159 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: 1.6
• LOG S: -3.03
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4