2-ethyl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]pyrimidine-5-carboxamide

• ChemBase ID: 372356
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: N(C(=O)c1cnc(nc1)CC)[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-2-18-22-13-17(14-23-18)21(26)24-19(15-9-5-3-6-10-15)20(25)16-11-7-4-8-12-16/h3-14,19-20,25H,2H2,1H3,(H,24,26)/t19-,20+/m0/s1
• InChIKey: DFHJQKVLBGSZLF-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.12336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0980976
• LogD (pH = 7.4): 3.098109
• Log P: 3.09811
• Molar Refractivity: 100.8066 cm^3
• Polarizability: 38.464226 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.29
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6