(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrrolidine-3-carboxamide

• ChemBase ID: 596946
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N(Cc1ncc[nH]1)C)C)C
• InChI: InChI=1S/C17H26N6O/c1-5-14-20-11(2)16(21-14)12-8-22(3)9-13(12)17(24)23(4)10-15-18-6-7-19-15/h6-7,12-13H,5,8-10H2,1-4H3,(H,18,19)(H,20,21)/t12-,13-/m0/s1
• InChIKey: QMUMBRGMSPRGFB-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.603759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.153988
• LogD (pH = 7.4): -2.264431
• Log P: -0.5648741
• Molar Refractivity: 93.2382 cm^3
• Polarizability: 35.665092 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.09
• LOG S: -1.99
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5