N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 631076
• Molecular Formular: C14H13FN4O3S
• Molecular Mass: 336.3414232
• Monoisotopic Mass: 336.06923952
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNc1c2c(onc2C)ncn1
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C14H13FN4O3S/c1-9-12-13(17-8-18-14(12)22-19-9)16-6-7-23(20,21)11-4-2-10(15)3-5-11/h2-5,8H,6-7H2,1H3,(H,16,17,18)
• InChIKey: TYYJBHOKFAOKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.882711
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9320793
• LogD (pH = 7.4): 0.9360957
• Log P: 0.9361472
• Molar Refractivity: 83.3558 cm^3
• Polarizability: 31.494778 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.15
• LOG S: -2.74
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 5