(4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methanol

• ChemBase ID: 375223
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C13H18N4O3/c1-8-11-12(14-9(2)15-13(11)20-16-8)17-3-4-19-7-10(5-17)6-18/h10,18H,3-7H2,1-2H3
• InChIKey: MYKLXCRNPGRTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methanol
• IUPAC Traditional name: (4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methanol
• Synonyms: [4-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357804
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.53028834
• LogD (pH = 7.4): 0.53039724
• Log P: 0.5303986
• Molar Refractivity: 74.3268 cm^3
• Polarizability: 27.749525 Å^3
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.68
• LOG S: 0.2
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 2