(2R,6S)-2,6-dimethyl-4-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)morpholine

• ChemBase ID: 690112
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c12c(N3CCC(N4C[C@H](O[C@H](C4)C)C)CC3)ncnc1onc2C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H25N5O2/c1-11-8-22(9-12(2)23-11)14-4-6-21(7-5-14)16-15-13(3)20-24-17(15)19-10-18-16/h10-12,14H,4-9H2,1-3H3/t11-,12+
• InChIKey: ZIZMJLVJDWKQAJ-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-2,6-dimethyl-4-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)morpholine
• IUPAC Traditional name: (2R,6S)-2,6-dimethyl-4-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)morpholine
• Synonyms: 4-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-3-methylisoxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.306437
• LogD (pH = 7.4): 0.46885037
• Log P: 1.275948
• Molar Refractivity: 93.1414 cm^3
• Polarizability: 35.319878 Å^3
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.8
• LOG S: -1.29
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 2