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

• ChemBase ID: 572610
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: O1[C@H](c2cnc(nc2)NCc2ccccc2)C[C@@H](C[C@@H]1C(C)C)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cnc(nc1)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)19-9-18(25-15(3)26)10-20(27-19)17-12-23-21(24-13-17)22-11-16-7-5-4-6-8-16/h4-8,12-14,18-20H,9-11H2,1-3H3,(H,25,26)(H,22,23,24)/t18-,19-,20+/m1/s1
• InChIKey: OFEKLOILTBWQJT-AQNXPRMDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.530343
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1944356
• LogD (pH = 7.4): 2.1953988
• Log P: 2.1954112
• Molar Refractivity: 106.952 cm^3
• Polarizability: 40.693172 Å^3
• Polar Surface Area: 76.14 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: 1.36
• LOG S: -3.05
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6