N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase ID: 586705
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nc(nc(c2)C)C)C1)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1[nH]ccn1)NC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C18H25N7O2/c1-4-19-18(27)15-8-13(9-25(15)10-16-20-5-6-21-16)24-17(26)14-7-11(2)22-12(3)23-14/h5-7,13,15H,4,8-10H2,1-3H3,(H,19,27)(H,20,21)(H,24,26)/t13-,15+/m1/s1
• InChIKey: QZEUFNJHHTVXDS-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.7
• LOG S: -2.62
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 3

JChem

• Molar Refractivity: 100.3188 cm^3
• Polarizability: 38.103516 Å^3
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.603009
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3371081
• LogD (pH = 7.4): -0.68107945
• Log P: -0.65441924