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

• ChemBase ID: 587644
• Molecular Formular: C12H17N5S
• Molecular Mass: 263.36188
• Monoisotopic Mass: 263.12046657
• SMILES: n1c(c(sc1C)CNc1nc(nc(c1)C)N)CC
• Canonical SMILES: CCc1nc(sc1CNc1cc(C)nc(n1)N)C
• InChI: InChI=1S/C12H17N5S/c1-4-9-10(18-8(3)16-9)6-14-11-5-7(2)15-12(13)17-11/h5H,4,6H2,1-3H3,(H3,13,14,15,17)
• InChIKey: RATJONFWWFANLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.033014
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28819063
• LogD (pH = 7.4): 0.8063008
• Log P: 1.5688775
• Molar Refractivity: 75.7317 cm^3
• Polarizability: 27.17023 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: 2.52
• LOG S: -2.87
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4