N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 481592
• Molecular Formular: C12H14N6O2
• Molecular Mass: 274.27856
• Monoisotopic Mass: 274.11782372
• SMILES: c12c(onc2C)ncnc1NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C12H14N6O2/c1-7-10-11(14-6-15-12(10)20-18-7)13-4-8-3-9(5-19-2)17-16-8/h3,6H,4-5H2,1-2H3,(H,16,17)(H,13,14,15)
• InChIKey: ZYMOLUNQPFFAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.779382
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.09938814
• LogD (pH = 7.4): -0.09494142
• Log P: -0.09486652
• Molar Refractivity: 74.7658 cm^3
• Polarizability: 26.966867 Å^3
• Polar Surface Area: 101.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.22
• LOG S: -2.6
• Polar Surface Area: 101.75 Å^2
• Rotatable Bonds: 5