2,4-dimethyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 427885
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1(c(cnc1)CNC(=O)c1c(nc(nc1)C)C)CC(C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C15H21N5O/c1-10(2)8-20-9-16-5-13(20)6-18-15(21)14-7-17-12(4)19-11(14)3/h5,7,9-10H,6,8H2,1-4H3,(H,18,21)
• InChIKey: JESUVOGBSAYXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2,4-dimethyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2,4-dimethylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.577742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07373784
• LogD (pH = 7.4): 0.60800266
• Log P: 0.6438697
• Molar Refractivity: 81.9991 cm^3
• Polarizability: 30.450163 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.37
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5