N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,6-dimethoxypyrimidine-4-carboxamide

• ChemBase ID: 686080
• Molecular Formular: C13H17N5O3
• Molecular Mass: 291.30578
• Monoisotopic Mass: 291.13313943
• SMILES: n1c(nc(cc1OC)C(=O)NCc1n(ccn1)CC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)NCc1nccn1CC
• InChI: InChI=1S/C13H17N5O3/c1-4-18-6-5-14-10(18)8-15-12(19)9-7-11(20-2)17-13(16-9)21-3/h5-7H,4,8H2,1-3H3,(H,15,19)
• InChIKey: HEBFLCMYFYTSTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,6-dimethoxypyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(1-ethylimidazol-2-yl)methyl]-2,6-dimethoxypyrimidine-4-carboxamide
• Synonyms: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,6-dimethoxy-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1921215
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.19004877
• LogD (pH = 7.4): 0.71058434
• Log P: 0.72745675
• Molar Refractivity: 76.051 cm^3
• Polarizability: 28.373789 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.53
• LOG S: -2.92
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 3