N2-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 686407
• Molecular Formular: C13H13FN6O
• Molecular Mass: 288.2803232
• Monoisotopic Mass: 288.11348729
• SMILES: n1c(c(cnc1NCc1cc2c(non2)cc1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCc2ccc3c(c2)non3)ncc1F)C
• InChI: InChI=1S/C13H13FN6O/c1-20(2)12-9(14)7-16-13(17-12)15-6-8-3-4-10-11(5-8)19-21-18-10/h3-5,7H,6H2,1-2H3,(H,15,16,17)
• InChIKey: QLOCMHSRYZSWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08749
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9414947
• LogD (pH = 7.4): 2.1181595
• Log P: 2.1209986
• Molar Refractivity: 78.51 cm^3
• Polarizability: 28.284983 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -3.11
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4