N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 756779
• Molecular Formular: C14H19N7O
• Molecular Mass: 301.34696
• Monoisotopic Mass: 301.16510826
• SMILES: c12c(nc(nc2NCCCn2nc(nc2C)C)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCCCn2nc(nc2C)C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C14H19N7O/c1-8-17-13(12-14(18-8)22-11(4)19-12)15-6-5-7-21-10(3)16-9(2)20-21/h5-7H2,1-4H3,(H,15,17,18)
• InChIKey: MDJKUDXQWYZOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.773922
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0738957
• LogD (pH = 7.4): 1.0748426
• Log P: 1.0748546
• Molar Refractivity: 95.0094 cm^3
• Polarizability: 30.583775 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.04
• LOG S: -3.47
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 5