N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase ID: 743661
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ccncc2)C1)Cc1sc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(s1)C)NC(=O)c1ccncc1
• InChI: InChI=1S/C19H24N4O2S/c1-3-21-19(25)17-10-15(22-18(24)14-6-8-20-9-7-14)11-23(17)12-16-5-4-13(2)26-16/h4-9,15,17H,3,10-12H2,1-2H3,(H,21,25)(H,22,24)/t15-,17+/m1/s1
• InChIKey: STCWPKCCQLGDEQ-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• Synonyms: N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-[(5-methyl-2-thienyl)methyl]pyrrolidin-3-yl}isonicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15873222
• LogD (pH = 7.4): 1.4317274
• Log P: 1.5434325
• Molar Refractivity: 102.3181 cm^3
• Polarizability: 39.02726 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -2.27
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6