2-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase ID: 566159
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(ncc2)CC)C1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nc[nH]c1)NC(=O)c1ccnc(c1)CC
• InChI: InChI=1S/C19H26N6O2/c1-3-14-7-13(5-6-22-14)18(26)24-15-8-17(19(27)21-4-2)25(10-15)11-16-9-20-12-23-16/h5-7,9,12,15,17H,3-4,8,10-11H2,1-2H3,(H,20,23)(H,21,27)(H,24,26)/t15-,17-/m0/s1
• InChIKey: MMTOJEJQXFJKIP-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• Synonyms: 2-ethyl-N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]isonicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.88885
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.94854116
• LogD (pH = 7.4): -0.2515147
• Log P: -0.22040185
• Molar Refractivity: 102.0229 cm^3
• Polarizability: 39.035633 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.11
• LOG S: -2.26
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 7