5-methyl-N-[(3R,5S)-1-methyl-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase ID: 728368
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1nc([nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-12(2)21-19(26)16-10-15(11-25(16)4)23-20(27)17-13(3)22-18(24-17)14-8-6-5-7-9-14/h5-9,12,15-16H,10-11H2,1-4H3,(H,21,26)(H,22,24)(H,23,27)/t15-,16+/m1/s1
• InChIKey: WJPDOQVPWBIKAX-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[(3R,5S)-1-methyl-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(isopropylcarbamoyl)-1-methylpyrrolidin-3-yl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• Synonyms: (4R)-N-isopropyl-1-methyl-4-{[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.612655
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.20112194
• LogD (pH = 7.4): 1.3125374
• Log P: 1.3861765
• Molar Refractivity: 115.1691 cm^3
• Polarizability: 40.592224 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.37
• LOG S: -3.06
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5