N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1H-imidazole-2-carboxamide

• ChemBase ID: 779403
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1ncc[nH]1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ncc[nH]1
• InChI: InChI=1S/C12H15N5O2/c1-8-7-9(2)17(12(19)16-8)6-5-15-11(18)10-13-3-4-14-10/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,18)
• InChIKey: GRROJYWXOQEJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1H-imidazole-2-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.83189553
• LogD (pH = 7.4): -0.83092725
• Log P: -0.82947046
• Molar Refractivity: 70.7672 cm^3
• Polarizability: 25.753435 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.97
• LOG S: -1.59
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4