N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 484924
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cnccc2)C1)Cc1ncc[nH]1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ncc[nH]1)NC(=O)c1cccnc1)CC
• InChI: InChI=1S/C19H26N6O2/c1-3-24(4-2)19(27)16-10-15(12-25(16)13-17-21-8-9-22-17)23-18(26)14-6-5-7-20-11-14/h5-9,11,15-16H,3-4,10,12-13H2,1-2H3,(H,21,22)(H,23,26)/t15-,16-/m0/s1
• InChIKey: BWSYGFKTKNGTNX-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• Synonyms: N-[(3S,5S)-5-[(diethylamino)carbonyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.59722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1558906
• LogD (pH = 7.4): -0.5072804
• Log P: -0.4801293
• Molar Refractivity: 102.299 cm^3
• Polarizability: 39.11231 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.05
• LOG S: -3.17
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 7