N-[(2R,4R,6S)-2-(3-hydroxyphenyl)-6-[2-(propylamino)pyrimidin-5-yl]oxan-4-yl]acetamide

• ChemBase ID: 575345
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: O1[C@H](c2cnc(nc2)NCCC)C[C@@H](C[C@@H]1c1cc(O)ccc1)NC(=O)C
• Canonical SMILES: CCCNc1ncc(cn1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1cccc(c1)O
• InChI: InChI=1S/C20H26N4O3/c1-3-7-21-20-22-11-15(12-23-20)19-10-16(24-13(2)25)9-18(27-19)14-5-4-6-17(26)8-14/h4-6,8,11-12,16,18-19,26H,3,7,9-10H2,1-2H3,(H,24,25)(H,21,22,23)/t16-,18-,19+/m1/s1
• InChIKey: SWLITKNLLSXSBO-QRQLOZEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-(3-hydroxyphenyl)-6-[2-(propylamino)pyrimidin-5-yl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-(3-hydroxyphenyl)-6-[2-(propylamino)pyrimidin-5-yl]oxan-4-yl]acetamide
• Synonyms: N-{(2R*,4R*,6S*)-2-(3-hydroxyphenyl)-6-[2-(propylamino)pyrimidin-5-yl]tetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364446
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5257251
• LogD (pH = 7.4): 1.5221992
• Log P: 1.526873
• Molar Refractivity: 104.4613 cm^3
• Polarizability: 39.465794 Å^3
• Polar Surface Area: 96.37 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: 0.42
• LOG S: -1.68
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 6