N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase ID: 385870
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2nccnc2)C1)Cc1nc[nH]c1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)c1cnccn1)CC
• InChI: InChI=1S/C18H25N7O2/c1-3-24(4-2)18(27)16-7-13(10-25(16)11-14-8-20-12-22-14)23-17(26)15-9-19-5-6-21-15/h5-6,8-9,12-13,16H,3-4,7,10-11H2,1-2H3,(H,20,22)(H,23,26)/t13-,16-/m0/s1
• InChIKey: VSPFVPSTMCCLNM-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3S,5S)-5-[(diethylamino)carbonyl]-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.830691
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0361915
• LogD (pH = 7.4): -1.3354917
• Log P: -1.303646
• Molar Refractivity: 99.9209 cm^3
• Polarizability: 38.249226 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.46
• LOG S: -1.97
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 7