N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase ID: 538285
• Molecular Formular: C16H14N4O3
• Molecular Mass: 310.30736
• Monoisotopic Mass: 310.10659033
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H14N4O3/c21-15(12-9-20-7-1-5-18-16(20)19-12)17-6-4-11-2-3-13-14(8-11)23-10-22-13/h1-3,5,7-9H,4,6,10H2,(H,17,21)
• InChIKey: KHPWRWMXMOHXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 83.5272 cm^3
• Polarizability: 31.032536 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.450145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90381736
• LogD (pH = 7.4): 0.9038292
• Log P: 0.9038294

供应商提供(Chembridge)

• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -2.61