N4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 413021
• Molecular Formular: C11H16N6S
• Molecular Mass: 264.34994
• Monoisotopic Mass: 264.11571554
• SMILES: n1c(c(c(nc1N)C)C)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNc1nc(N)nc(c1C)C
• InChI: InChI=1S/C11H16N6S/c1-4-8-16-17-9(18-8)5-13-10-6(2)7(3)14-11(12)15-10/h4-5H2,1-3H3,(H3,12,13,14,15)
• InChIKey: WDTWWXPGCPPGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.61573
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.78937316
• LogD (pH = 7.4): 0.44210646
• Log P: 1.0079089
• Molar Refractivity: 75.8471 cm^3
• Polarizability: 26.350039 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -2.65
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4