7-[3-(dimethylamino)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase ID: 348573
• Molecular Formular: C13H14N6
• Molecular Mass: 254.29046
• Monoisotopic Mass: 254.12799448
• SMILES: n12c(nc(cc1nnc2)c1cc(N(C)C)ccc1)N
• Canonical SMILES: CN(c1cccc(c1)c1nc(N)n2c(c1)nnc2)C
• InChI: InChI=1S/C13H14N6/c1-18(2)10-5-3-4-9(6-10)11-7-12-17-15-8-19(12)13(14)16-11/h3-8H,1-2H3,(H2,14,16)
• InChIKey: HHAFSQOUMCJANX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(dimethylamino)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC Traditional name: 7-[3-(dimethylamino)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• Synonyms: 7-[3-(dimethylamino)phenyl][1,2,4]triazolo[4,3-c]pyrimidin-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37873444
• LogD (pH = 7.4): 0.593892
• Log P: 0.5971872
• Molar Refractivity: 77.7151 cm^3
• Polarizability: 28.433369 Å^3
• Polar Surface Area: 72.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.95
• LOG S: -1.87
• Polar Surface Area: 72.34 Å^2
• Rotatable Bonds: 2