2-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 491933
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC(c1c(n(nc1)c1c(C)cccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C21H22N6O/c1-13-8-5-6-9-18(13)27-16(4)17(12-23-27)14(2)24-20(28)19-15(3)25-21-22-10-7-11-26(19)21/h5-12,14H,1-4H3,(H,24,28)
• InChIKey: FKDRKYVTWBIVSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}imidazo[1,2-a]pyrimidine-3-carboxamide
• Synonyms: 2-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}imidazo[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.785943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8726605
• LogD (pH = 7.4): 1.8728298
• Log P: 1.872832
• Molar Refractivity: 110.8177 cm^3
• Polarizability: 40.888622 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.98
• LOG S: -6.42
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 4