N-[(2R,4R,6S)-2-tert-butyl-6-[2-(methoxymethyl)pyrimidin-5-yl]oxan-4-yl]acetamide

• ChemBase ID: 834540
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: O1[C@H](c2cnc(nc2)COC)C[C@@H](C[C@@H]1C(C)(C)C)NC(=O)C
• Canonical SMILES: COCc1ncc(cn1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C(C)(C)C
• InChI: InChI=1S/C17H27N3O3/c1-11(21)20-13-6-14(23-15(7-13)17(2,3)4)12-8-18-16(10-22-5)19-9-12/h8-9,13-15H,6-7,10H2,1-5H3,(H,20,21)/t13-,14-,15+/m0/s1
• InChIKey: SEMZPBHVSRGUIJ-SOUVJXGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-tert-butyl-6-[2-(methoxymethyl)pyrimidin-5-yl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-tert-butyl-6-[2-(methoxymethyl)pyrimidin-5-yl]oxan-4-yl]acetamide
• Synonyms: N-{(2R*,4R*,6S*)-2-tert-butyl-6-[2-(methoxymethyl)pyrimidin-5-yl]tetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.185912
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0283206
• LogD (pH = 7.4): 1.0283215
• Log P: 1.0283215
• Molar Refractivity: 87.6755 cm^3
• Polarizability: 34.35133 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.72
• LOG S: -2.24
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5