2-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpyrimidin-4-yl}ethan-1-amine

• ChemBase ID: 848460
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c1(N2C[C@@H](O[C@@H](C2)C)C)nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C13H22N4O/c1-9-7-17(8-10(2)18-9)13-6-12(4-5-14)15-11(3)16-13/h6,9-10H,4-5,7-8,14H2,1-3H3/t9-,10+
• InChIKey: VCXKBMPXJDNETQ-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC Traditional name: 2-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpyrimidin-4-yl}ethanamine
• Synonyms: (2-{6-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-methylpyrimidin-4-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.9410073
• LogD (pH = 7.4): -0.7452165
• Log P: 1.3939146
• Molar Refractivity: 72.6515 cm^3
• Polarizability: 27.582848 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.12
• LOG S: -0.12
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4