(2S)-N-ethyl-1-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 414822
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: C(=O)(N1[C@H](C(=O)NCC)CCC1)c1c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C19H22N4O3/c1-3-20-18(25)15-5-4-10-23(15)19(26)14-11-21-16(22-17(14)24)13-8-6-12(2)7-9-13/h6-9,11,15H,3-5,10H2,1-2H3,(H,20,25)(H,21,22,24)/t15-/m0/s1
• InChIKey: DOWKHEMENINFIB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-ethyl-1-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-ethyl-1-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: N-ethyl-1-{[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]carbonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0110593
• LogD (pH = 7.4): 3.0108857
• Log P: 3.011063
• Molar Refractivity: 109.1792 cm^3
• Polarizability: 37.40559 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.776743

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -3.33
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4