N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6-methoxypyrimidin-4-amine

• ChemBase ID: 729904
• Molecular Formular: C10H14N6OS
• Molecular Mass: 266.32276
• Monoisotopic Mass: 266.0949801
• SMILES: s1c(nnc1CCCNc1ncnc(c1)OC)N
• Canonical SMILES: COc1ncnc(c1)NCCCc1nnc(s1)N
• InChI: InChI=1S/C10H14N6OS/c1-17-8-5-7(13-6-14-8)12-4-2-3-9-15-16-10(11)18-9/h5-6H,2-4H2,1H3,(H2,11,16)(H,12,13,14)
• InChIKey: ALDLSXSYQYLOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043936
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.41260776
• LogD (pH = 7.4): 0.5061055
• Log P: 0.50744104
• Molar Refractivity: 72.9052 cm^3
• Polarizability: 25.388987 Å^3
• Polar Surface Area: 98.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.18
• LOG S: -2.15
• Polar Surface Area: 98.84 Å^2
• Rotatable Bonds: 6