N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 488992
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(nc2)C)C1)Cc1n(ccn1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccn1C)NC(=O)c1cnc(nc1)C
• InChI: InChI=1S/C18H25N7O2/c1-4-19-18(27)15-7-14(10-25(15)11-16-20-5-6-24(16)3)23-17(26)13-8-21-12(2)22-9-13/h5-6,8-9,14-15H,4,7,10-11H2,1-3H3,(H,19,27)(H,23,26)/t14-,15-/m0/s1
• InChIKey: BRUYXWAKYYNTCV-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• Synonyms: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}-2-methylpyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.295346
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6134862
• LogD (pH = 7.4): -1.026407
• Log P: -1.0066733
• Molar Refractivity: 100.996 cm^3
• Polarizability: 38.096733 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: -1.51
• LOG S: -1.93