5-ethyl-6-methyl-N4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine

• ChemBase ID: 577442
• Molecular Formular: C12H19N7S
• Molecular Mass: 293.39116
• Monoisotopic Mass: 293.14226464
• SMILES: n1c(c(c(nc1N)C)CC)NCCSc1n(cnn1)C
• Canonical SMILES: CCc1c(NCCSc2nncn2C)nc(nc1C)N
• InChI: InChI=1S/C12H19N7S/c1-4-9-8(2)16-11(13)17-10(9)14-5-6-20-12-18-15-7-19(12)3/h7H,4-6H2,1-3H3,(H3,13,14,16,17)
• InChIKey: UJWZXAXRKLTNDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-6-methyl-N4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-6-methyl-N4-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-6-methyl-N~4~-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.765985
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7458558
• LogD (pH = 7.4): 0.47957277
• Log P: 1.0554484
• Molar Refractivity: 86.7018 cm^3
• Polarizability: 30.258467 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -2.78
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6