3-(2H-1,3-benzodioxol-5-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)propanamide

• ChemBase ID: 528352
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c12nc(cn1cccn2)C(NC(=O)CCc1cc2c(OCO2)cc1)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N4O3/c1-2-14(15-11-23-9-3-8-20-19(23)22-15)21-18(24)7-5-13-4-6-16-17(10-13)26-12-25-16/h3-4,6,8-11,14H,2,5,7,12H2,1H3,(H,21,24)
• InChIKey: AUNHCWGOLVLCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.79

JChem

• Molar Refractivity: 96.2923 cm^3
• Polarizability: 36.73554 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.170669
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8258015
• LogD (pH = 7.4): 1.826797
• Log P: 1.8268105