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

• ChemBase ID: 666889
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cnc(C#N)cc2)C1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C18H21N7O2/c1-2-21-18(27)16-5-14(9-25(16)10-15-8-20-11-23-15)24-17(26)12-3-4-13(6-19)22-7-12/h3-4,7-8,11,14,16H,2,5,9-10H2,1H3,(H,20,23)(H,21,27)(H,24,26)/t14-,16+/m1/s1
• InChIKey: CUSRIYLONJICFB-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyano-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-cyano-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• Synonyms: 6-cyano-N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.834104
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5181311
• LogD (pH = 7.4): -0.84080887
• Log P: -0.8103614
• Molar Refractivity: 98.1541 cm^3
• Polarizability: 37.296276 Å^3
• Polar Surface Area: 126.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.7
• LOG S: -2.0
• Polar Surface Area: 126.8 Å^2
• Rotatable Bonds: 6