(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase ID: 661984
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1([C@@H]2[C@@H](C(=O)NCc3ncc(nc3)C)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCc1cnc(cn1)C)C)C
• InChI: InChI=1S/C18H26N6O/c1-5-16-22-12(3)17(23-16)14-9-24(4)10-15(14)18(25)21-8-13-7-19-11(2)6-20-13/h6-7,14-15H,5,8-10H2,1-4H3,(H,21,25)(H,22,23)/t14-,15-/m0/s1
• InChIKey: GECMLDMXENVVGE-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-3-carboxamide
• Synonyms: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.847335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.929279
• LogD (pH = 7.4): -2.5273187
• Log P: -0.9657494
• Molar Refractivity: 95.8152 cm^3
• Polarizability: 36.979237 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.19
• LOG S: -1.99
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5