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

• ChemBase ID: 503112
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: n1c(N2CCC(N3C[C@@H](O[C@@H](C3)C)C)CC2)nccc1N
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1nccc(n1)N
• InChI: InChI=1S/C15H25N5O/c1-11-9-20(10-12(2)21-11)13-4-7-19(8-5-13)15-17-6-3-14(16)18-15/h3,6,11-13H,4-5,7-10H2,1-2H3,(H2,16,17,18)/t11-,12+
• InChIKey: MOXGQNIGFKCHRW-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: 2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: 2-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 85.474 cm^3
• Polarizability: 31.836285 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2320483
• LogD (pH = 7.4): 0.4605833
• Log P: 1.2435527

供应商提供(Chembridge)

• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -2.09