3,6-dimethyl-N-[1-(thiophen-2-yl)propyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 352634
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: c12c(c(nc(n1)C)NC(c1sccc1)CC)c(no2)C
• Canonical SMILES: CCC(c1cccs1)Nc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C14H16N4OS/c1-4-10(11-6-5-7-20-11)17-13-12-8(2)18-19-14(12)16-9(3)15-13/h5-7,10H,4H2,1-3H3,(H,15,16,17)
• InChIKey: YWKSACHLFNGKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[1-(thiophen-2-yl)propyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3,6-dimethyl-N-[1-(thiophen-2-yl)propyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3,6-dimethyl-N-[1-(2-thienyl)propyl]isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3913383
• LogD (pH = 7.4): 3.3914833
• Log P: 3.3914852
• Molar Refractivity: 80.6131 cm^3
• Polarizability: 29.836067 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -4.32
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 4