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

• ChemBase ID: 538735
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c12c(onc2C)ncnc1NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C13H15N5O2/c1-3-4-9-5-10(19-18-9)6-14-12-11-8(2)17-20-13(11)16-7-15-12/h5,7H,3-4,6H2,1-2H3,(H,14,15,16)
• InChIKey: QKZVHMMBYSWHBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3-methyl-N-[(3-propylisoxazol-5-yl)methyl]isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.992712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2802665
• LogD (pH = 7.4): 1.2846645
• Log P: 1.2847209
• Molar Refractivity: 75.2949 cm^3
• Polarizability: 27.202524 Å^3
• Polar Surface Area: 89.87 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: 1.32
• LOG S: -2.91
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5