5-fluoro-N4,N4-dimethyl-N2-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine

• ChemBase ID: 539116
• Molecular Formular: C11H15FN6S2
• Molecular Mass: 314.4054032
• Monoisotopic Mass: 314.07836473
• SMILES: n1c(c(cnc1NCCSc1sc(nn1)C)F)N(C)C
• Canonical SMILES: Cc1nnc(s1)SCCNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C11H15FN6S2/c1-7-16-17-11(20-7)19-5-4-13-10-14-6-8(12)9(15-10)18(2)3/h6H,4-5H2,1-3H3,(H,13,14,15)
• InChIKey: KKOKXGXFHKPDTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N4,N4-dimethyl-N2-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-fluoro-N4,N4-dimethyl-N2-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• Synonyms: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921852
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6066109
• LogD (pH = 7.4): 1.7960182
• Log P: 1.7991164
• Molar Refractivity: 84.1169 cm^3
• Polarizability: 29.341736 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -2.57
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 6