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

• ChemBase ID: 682914
• Molecular Formular: C11H16FN7S
• Molecular Mass: 297.3550432
• Monoisotopic Mass: 297.11719277
• SMILES: n1c(c(cnc1NCCSc1n(cnn1)C)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCSc2nncn2C)ncc1F)C
• InChI: InChI=1S/C11H16FN7S/c1-18(2)9-8(12)6-14-10(16-9)13-4-5-20-11-17-15-7-19(11)3/h6-7H,4-5H2,1-3H3,(H,13,14,16)
• InChIKey: ZUHPIUIGXYXYRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.920945
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.85312307
• LogD (pH = 7.4): 1.0426601
• Log P: 1.0457599
• Molar Refractivity: 82.4127 cm^3
• Polarizability: 28.32117 Å^3
• Polar Surface Area: 71.76 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: 1.2
• LOG S: -2.56
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6