5-fluoro-N4,N4-dimethyl-N2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 594636
• Molecular Formular: C10H13FN6O
• Molecular Mass: 252.2482232
• Monoisotopic Mass: 252.11348729
• SMILES: n1c(c(cnc1NCc1nnc(o1)C)F)N(C)C
• Canonical SMILES: Cc1nnc(o1)CNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C10H13FN6O/c1-6-15-16-8(18-6)5-13-10-12-4-7(11)9(14-10)17(2)3/h4H,5H2,1-3H3,(H,12,13,14)
• InChIKey: UDVAOEYDSXPIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N4,N4-dimethyl-N2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-fluoro-N4,N4-dimethyl-N2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.511508
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.21909434
• LogD (pH = 7.4): -0.053965867
• Log P: -0.051353045
• Molar Refractivity: 67.1265 cm^3
• Polarizability: 22.666306 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: 0.38
• LOG S: -2.09
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4