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

• ChemBase ID: 693747
• Molecular Formular: C11H15FN6S
• Molecular Mass: 282.3404032
• Monoisotopic Mass: 282.10629373
• SMILES: n1c(c(cnc1NCCc1nnc(s1)C)F)N(C)C
• Canonical SMILES: Cc1nnc(s1)CCNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C11H15FN6S/c1-7-16-17-9(19-7)4-5-13-11-14-6-8(12)10(15-11)18(2)3/h6H,4-5H2,1-3H3,(H,13,14,15)
• InChIKey: BKPJQMWZVRDUTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.088655
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7853359
• LogD (pH = 7.4): 0.9761391
• Log P: 0.97926605
• Molar Refractivity: 76.2315 cm^3
• Polarizability: 26.186085 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -1.9
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 5