N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase ID: 377785
• Molecular Formular: C12H18N6S
• Molecular Mass: 278.37652
• Monoisotopic Mass: 278.13136561
• SMILES: s1c(nnc1CCCNc1nc(ncc1CC)C)N
• Canonical SMILES: CCc1cnc(nc1NCCCc1nnc(s1)N)C
• InChI: InChI=1S/C12H18N6S/c1-3-9-7-15-8(2)16-11(9)14-6-4-5-10-17-18-12(13)19-10/h7H,3-6H2,1-2H3,(H2,13,18)(H,14,15,16)
• InChIKey: FHZALIPSSSWOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-ethyl-2-methylpyrimidin-4-amine
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-ethyl-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043936
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7129714
• LogD (pH = 7.4): 1.4255085
• Log P: 1.4511665
• Molar Refractivity: 80.3951 cm^3
• Polarizability: 28.1736 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -2.73
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 6