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

• ChemBase ID: 682983
• Molecular Formular: C12H17N5S
• Molecular Mass: 263.36188
• Monoisotopic Mass: 263.12046657
• SMILES: c1(nc(nc(c1C)C)N)NC(c1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)C(Nc1nc(N)nc(c1C)C)C
• InChI: InChI=1S/C12H17N5S/c1-6-5-18-11(14-6)9(4)15-10-7(2)8(3)16-12(13)17-10/h5,9H,1-4H3,(H3,13,15,16,17)
• InChIKey: SVZBIBOBZBOSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.356293
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.02309769
• LogD (pH = 7.4): 1.2176148
• Log P: 1.7681895
• Molar Refractivity: 75.7421 cm^3
• Polarizability: 27.17559 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: 2.97
• LOG S: -2.81
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3