N4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 556639
• Molecular Formular: C11H15N5S
• Molecular Mass: 249.3353
• Monoisotopic Mass: 249.10481651
• SMILES: n1c(c(cnc1N)C)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNc1nc(N)ncc1C
• InChI: InChI=1S/C11H15N5S/c1-3-8-6-17-9(15-8)5-13-10-7(2)4-14-11(12)16-10/h4,6H,3,5H2,1-2H3,(H3,12,13,14,16)
• InChIKey: ZDKWCTLAVPXBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.472473
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.50647
• LogD (pH = 7.4): 1.5823368
• Log P: 1.7685909
• Molar Refractivity: 71.2836 cm^3
• Polarizability: 25.41748 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.69
• LOG S: -2.3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4