4-hydroxy-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase ID: 844537
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1c(c(C(=O)N[C@@H](CC(C)C)CO)cnc1c1ccc(cc1)C)O
• Canonical SMILES: OC[C@@H](NC(=O)c1cnc(nc1O)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C18H23N3O3/c1-11(2)8-14(10-22)20-17(23)15-9-19-16(21-18(15)24)13-6-4-12(3)5-7-13/h4-7,9,11,14,22H,8,10H2,1-3H3,(H,20,23)(H,19,21,24)/t14-/m0/s1
• InChIKey: JIHWTUNFQVBDPA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.79442
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.847978
• LogD (pH = 7.4): 3.8478117
• Log P: 3.8479817
• Molar Refractivity: 103.8288 cm^3
• Polarizability: 35.69287 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.03
• LOG S: -4.19
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 6