N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 758454
• Molecular Formular: C16H23N5O5
• Molecular Mass: 365.38432
• Monoisotopic Mass: 365.16991886
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N[C@H]1C[C@H](N(C(=O)COC)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)COC)NC(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C16H23N5O5/c1-4-17-16(25)12-5-10(7-21(12)13(22)8-26-3)20-15(24)11-6-18-9(2)19-14(11)23/h6,10,12H,4-5,7-8H2,1-3H3,(H,17,25)(H,20,24)(H,18,19,23)/t10-,12-/m0/s1
• InChIKey: VZKQPYNGICXNKO-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(methoxyacetyl)pyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.011721
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.022127
• LogD (pH = 7.4): -3.0312889
• Log P: -3.0220072
• Molar Refractivity: 90.7506 cm^3
• Polarizability: 34.930836 Å^3
• Polar Surface Area: 129.2 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: -2.84
• LOG S: -0.75
• Polar Surface Area: 133.49 Å^2
• Rotatable Bonds: 6