N-[(1R,3R)-3-aminocyclopentyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase ID: 839656
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C16H20N4O/c1-10-14(16(21)19-13-8-7-12(17)9-13)20-15(18-10)11-5-3-2-4-6-11/h2-6,12-13H,7-9,17H2,1H3,(H,18,20)(H,19,21)/t12-,13-/m1/s1
• InChIKey: DGYUJSYTBVPYEP-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9110775
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6974913
• LogD (pH = 7.4): -1.1421614
• Log P: 0.7698979
• Molar Refractivity: 92.5638 cm^3
• Polarizability: 32.018715 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.72
• LOG S: -2.74
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3