N4-[(dimethyl-1,3-thiazol-2-yl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 558937
• Molecular Formular: C11H15N5S
• Molecular Mass: 249.3353
• Monoisotopic Mass: 249.10481651
• SMILES: n1c(c(sc1CNc1nc(nc(c1)C)N)C)C
• Canonical SMILES: Cc1cc(NCc2sc(c(n2)C)C)nc(n1)N
• InChI: InChI=1S/C11H15N5S/c1-6-4-9(16-11(12)14-6)13-5-10-15-7(2)8(3)17-10/h4H,5H2,1-3H3,(H3,12,13,14,16)
• InChIKey: MTPIXKVTVBSYLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.95694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.52197474
• LogD (pH = 7.4): 0.58005327
• Log P: 1.3318647
• Molar Refractivity: 71.2633 cm^3
• Polarizability: 25.338861 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -2.35
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3