3-(2-{[(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)carbamoyl]amino}phenyl)-N-methylpropanamide

• ChemBase ID: 577272
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c12nc(cn1cccn2)C(NC(=O)Nc1c(CCC(=O)NC)cccc1)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)Nc1ccccc1CCC(=O)NC
• InChI: InChI=1S/C20H24N6O2/c1-3-15(17-13-26-12-6-11-22-19(26)23-17)24-20(28)25-16-8-5-4-7-14(16)9-10-18(27)21-2/h4-8,11-13,15H,3,9-10H2,1-2H3,(H,21,27)(H2,24,25,28)
• InChIKey: NDPFUWGSLSBDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)carbamoyl]amino}phenyl)-N-methylpropanamide
• IUPAC Traditional name: 3-(2-{[(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)carbamoyl]amino}phenyl)-N-methylpropanamide
• Synonyms: 3-[2-({[(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)amino]carbonyl}amino)phenyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.227392
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3304112
• LogD (pH = 7.4): 1.3314046
• Log P: 1.3314178
• Molar Refractivity: 108.9618 cm^3
• Polarizability: 40.280804 Å^3
• Polar Surface Area: 100.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.81
• LOG S: -2.67
• Polar Surface Area: 100.42 Å^2
• Rotatable Bonds: 7