3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-methylpiperidine

• ChemBase ID: 697718
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c12c(N3CC(Cc4cc5c(OCO5)cc4)(CCC3)C)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O3/c1-3-17-24-18-19(22-12-23-20(18)28-17)25-8-4-7-21(2,11-25)10-14-5-6-15-16(9-14)27-13-26-15/h5-6,9,12H,3-4,7-8,10-11,13H2,1-2H3
• InChIKey: RXWXNNTWBNAFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-methylpiperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-methylpiperidine
• Synonyms: 7-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-ethyl[1,3]oxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0846615
• LogD (pH = 7.4): 4.084862
• Log P: 4.084865
• Molar Refractivity: 104.6243 cm^3
• Polarizability: 40.2811 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.7
• LOG S: -7.01
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 4