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

• ChemBase ID: 839187
• 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)c2ncccc2)C1)Cc1ncc[nH]1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ncc[nH]1)NC(=O)c1ccccn1)CC
• InChI: InChI=1S/C19H26N6O2/c1-3-24(4-2)19(27)16-11-14(12-25(16)13-17-21-9-10-22-17)23-18(26)15-7-5-6-8-20-15/h5-10,14,16H,3-4,11-13H2,1-2H3,(H,21,22)(H,23,26)/t14-,16-/m0/s1
• InChIKey: UEEUVQHCMKWNEU-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.614027
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.76270497
• LogD (pH = 7.4): -0.121235885
• Log P: -0.09427897
• Molar Refractivity: 101.927 cm^3
• Polarizability: 39.117153 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: -0.27
• LOG S: -2.98
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 7