N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide

• ChemBase ID: 709821
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc(nc2)C)C1)Cc1cscc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cscc1)NC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C18H23N5O2S/c1-3-19-18(25)16-6-14(10-23(16)9-13-4-5-26-11-13)22-17(24)15-8-20-12(2)7-21-15/h4-5,7-8,11,14,16H,3,6,9-10H2,1-2H3,(H,19,25)(H,22,24)/t14-,16-/m0/s1
• InChIKey: YTDCMTRLZCUUAB-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
• Synonyms: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(3-thienylmethyl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904178
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.79545534
• LogD (pH = 7.4): 0.031741872
• Log P: 0.06468028
• Molar Refractivity: 99.5403 cm^3
• Polarizability: 38.16791 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -3.42
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6