1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(3-methylphenyl)piperidine

• ChemBase ID: 827360
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c12c(N3CC(c4cc(ccc4)C)CCC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C19H22N4O/c1-3-16-22-17-18(20-12-21-19(17)24-16)23-9-5-8-15(11-23)14-7-4-6-13(2)10-14/h4,6-7,10,12,15H,3,5,8-9,11H2,1-2H3
• InChIKey: ZCXAXQYXCRKZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(3-methylphenyl)piperidine
• IUPAC Traditional name: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(3-methylphenyl)piperidine
• Synonyms: 2-ethyl-7-[3-(3-methylphenyl)-1-piperidinyl][1,3]oxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.15228
• LogD (pH = 7.4): 4.1524806
• Log P: 4.1524835
• Molar Refractivity: 94.8995 cm^3
• Polarizability: 35.885803 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.3
• LOG S: -4.37
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3