N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 762763
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c12c(c(nc(n1)C)NCCCSCc1occc1)c(no2)C
• Canonical SMILES: Cc1nc(NCCCSCc2ccco2)c2c(n1)onc2C
• InChI: InChI=1S/C15H18N4O2S/c1-10-13-14(17-11(2)18-15(13)21-19-10)16-6-4-8-22-9-12-5-3-7-20-12/h3,5,7H,4,6,8-9H2,1-2H3,(H,16,17,18)
• InChIKey: VLDDJDSQIJIZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-{3-[(2-furylmethyl)thio]propyl}-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.55
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 2.26

JChem

• Molar Refractivity: 89.2118 cm^3
• Polarizability: 32.957474 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 17.983446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3361773
• LogD (pH = 7.4): 2.336352
• Log P: 2.3363545