N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 682079
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c12c(onc2C)ncnc1NCc1cc2c(OCCC2)cc1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C16H16N4O2/c1-10-14-15(18-9-19-16(14)22-20-10)17-8-11-4-5-13-12(7-11)3-2-6-21-13/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18,19)
• InChIKey: GQOYANSYEABVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.18848
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.045899
• LogD (pH = 7.4): 2.0504277
• Log P: 2.0504856
• Molar Refractivity: 84.5298 cm^3
• Polarizability: 31.12275 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -4.15
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 3