2-methyl-N-[1-(thiophen-2-yl)butyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 786730
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: c12nc(oc1ncnc2NC(c1sccc1)CCC)C
• Canonical SMILES: CCCC(c1cccs1)Nc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C14H16N4OS/c1-3-5-10(11-6-4-7-20-11)18-13-12-14(16-8-15-13)19-9(2)17-12/h4,6-8,10H,3,5H2,1-2H3,(H,15,16,18)
• InChIKey: NRHBPBOQRSSWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[1-(thiophen-2-yl)butyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: 2-methyl-N-[1-(thiophen-2-yl)butyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: 2-methyl-N-[1-(2-thienyl)butyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.290695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9748964
• LogD (pH = 7.4): 2.975135
• Log P: 2.975138
• Molar Refractivity: 79.3343 cm^3
• Polarizability: 29.91121 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.28
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5