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

• ChemBase ID: 698648
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1)c1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-3-9-22-21-23-13-17(14-24-21)20-12-18(25-15(2)26)11-19(27-20)10-16-7-5-4-6-8-16/h4-8,13-14,18-20H,3,9-12H2,1-2H3,(H,25,26)(H,22,23,24)/t18-,19+,20+/m1/s1
• InChIKey: YJJWMFIQMADNDY-AABGKKOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.218698
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1180103
• LogD (pH = 7.4): 2.1190858
• Log P: 2.1190996
• Molar Refractivity: 107.2354 cm^3
• Polarizability: 40.618305 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.27
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7