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

• ChemBase ID: 631708
• Molecular Formular: C13H17N7O
• Molecular Mass: 287.32038
• Monoisotopic Mass: 287.1494582
• SMILES: n1c(n(nc1C)CCCNc1c2c(onc2C)ncn1)C
• Canonical SMILES: Cc1nc(n(n1)CCCNc1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C13H17N7O/c1-8-11-12(15-7-16-13(11)21-19-8)14-5-4-6-20-10(3)17-9(2)18-20/h7H,4-6H2,1-3H3,(H,14,15,16)
• InChIKey: PFLXLZRQNCGPGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.653532
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.53746855
• LogD (pH = 7.4): 0.5432614
• Log P: 0.5433357
• Molar Refractivity: 91.6404 cm^3
• Polarizability: 28.830362 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: 0.16
• LOG S: -2.9
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 5