5-hydroxy-N-[(3R,5S)-5-[(propan-2-yl)carbamoyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase ID: 753149
• Molecular Formular: C17H21N7O3
• Molecular Mass: 371.39374
• Monoisotopic Mass: 371.17058757
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2ncc(nc2)O)C1)c1ncccn1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1c1ncccn1)NC(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C17H21N7O3/c1-10(2)22-16(27)13-6-11(9-24(13)17-18-4-3-5-19-17)23-15(26)12-7-21-14(25)8-20-12/h3-5,7-8,10-11,13H,6,9H2,1-2H3,(H,21,25)(H,22,27)(H,23,26)/t11-,13+/m1/s1
• InChIKey: NVTWSYGKEJCAKM-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-N-[(3R,5S)-5-[(propan-2-yl)carbamoyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-hydroxy-N-[(3R,5S)-5-(isopropylcarbamoyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• Synonyms: 5-hydroxy-N-{(3R,5S)-5-[(isopropylamino)carbonyl]-1-pyrimidin-2-ylpyrrolidin-3-yl}pyrazine-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7086935
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.21937583
• LogD (pH = 7.4): -0.21985915
• Log P: -0.21774186
• Molar Refractivity: 97.0524 cm^3
• Polarizability: 36.2597 Å^3
• Polar Surface Area: 133.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.51
• LOG S: -2.78
• Polar Surface Area: 133.23 Å^2
• Rotatable Bonds: 5