N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-propylpyrimidin-4-amine

• ChemBase ID: 371178
• Molecular Formular: C12H18N6S
• Molecular Mass: 278.37652
• Monoisotopic Mass: 278.13136561
• SMILES: s1c(nnc1CCNc1nc(nc(c1)C)CCC)N
• Canonical SMILES: CCCc1nc(NCCc2nnc(s2)N)cc(n1)C
• InChI: InChI=1S/C12H18N6S/c1-3-4-9-15-8(2)7-10(16-9)14-6-5-11-17-18-12(13)19-11/h7H,3-6H2,1-2H3,(H2,13,18)(H,14,15,16)
• InChIKey: OIWQDRGPGDCVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-propylpyrimidin-4-amine
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-propylpyrimidin-4-amine
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-propylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973695
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.14765468
• LogD (pH = 7.4): 1.4038774
• Log P: 1.5267577
• Molar Refractivity: 79.8173 cm^3
• Polarizability: 28.172472 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: 1.9
• LOG S: -2.86
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 6