3-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-2-(thiophen-3-ylmethyl)propan-1-ol

• ChemBase ID: 619066
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c12c(nc(nc2NCC(Cc2cscc2)CO)C)oc(n1)C
• Canonical SMILES: OCC(Cc1cscc1)CNc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C15H18N4O2S/c1-9-17-14(13-15(18-9)21-10(2)19-13)16-6-12(7-20)5-11-3-4-22-8-11/h3-4,8,12,20H,5-7H2,1-2H3,(H,16,17,18)
• InChIKey: WDXYWTWYGKZIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-2-(thiophen-3-ylmethyl)propan-1-ol
• IUPAC Traditional name: 3-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-2-(thiophen-3-ylmethyl)propan-1-ol
• Synonyms: 3-[(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]-2-(3-thienylmethyl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.38969
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.959678
• LogD (pH = 7.4): 1.9596859
• Log P: 1.959686
• Molar Refractivity: 86.2883 cm^3
• Polarizability: 32.23793 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -3.97
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 6