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

• ChemBase ID: 362628
• Molecular Formular: C11H13N7O
• Molecular Mass: 259.26722
• Monoisotopic Mass: 259.11815807
• SMILES: c1(c2c(onc2C)ncn1)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Nc1ncnc2c1c(C)no2)Cn1cncn1
• InChI: InChI=1S/C11H13N7O/c1-7(3-18-6-12-4-15-18)16-10-9-8(2)17-19-11(9)14-5-13-10/h4-7H,3H2,1-2H3,(H,13,14,16)
• InChIKey: XPYKFXQCIHQIFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.128761
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.045959916
• LogD (pH = 7.4): -0.041198097
• Log P: -0.04113707
• Molar Refractivity: 82.1287 cm^3
• Polarizability: 25.322992 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.33
• LOG S: -1.7
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 4