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

• ChemBase ID: 764351
• Molecular Formular: C14H12N4O2
• Molecular Mass: 268.27068
• Monoisotopic Mass: 268.09602564
• SMILES: c1(c2c(onc2C)ncn1)NC1c2c(OC1)cccc2
• Canonical SMILES: Cc1noc2c1c(ncn2)NC1COc2c1cccc2
• InChI: InChI=1S/C14H12N4O2/c1-8-12-13(15-7-16-14(12)20-18-8)17-10-6-19-11-5-3-2-4-9(10)11/h2-5,7,10H,6H2,1H3,(H,15,16,17)
• InChIKey: KBSXTDVQDVWBCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4500285
• LogD (pH = 7.4): 1.4542168
• Log P: 1.4542706
• Molar Refractivity: 74.3204 cm^3
• Polarizability: 27.523888 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -3.0
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 2