N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase ID: 536214
• Molecular Formular: C17H25N5O4
• Molecular Mass: 363.4115
• Monoisotopic Mass: 363.19065431
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nc(nc(c2)C)C)C1)C(=O)COC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)COC)NC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C17H25N5O4/c1-5-18-17(25)14-7-12(8-22(14)15(23)9-26-4)21-16(24)13-6-10(2)19-11(3)20-13/h6,12,14H,5,7-9H2,1-4H3,(H,18,25)(H,21,24)/t12-,14-/m0/s1
• InChIKey: IYJIUPMFCCALFD-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072824
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3073262
• LogD (pH = 7.4): -1.3072141
• Log P: -1.3072126
• Molar Refractivity: 94.149 cm^3
• Polarizability: 35.823277 Å^3
• Polar Surface Area: 113.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.7
• LOG S: -2.56
• Polar Surface Area: 113.52 Å^2
• Rotatable Bonds: 6