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

• ChemBase ID: 608526
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: c1(c2c(onc2C)ncn1)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: Cc1noc2c1c(ncn2)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C17H16N6O/c1-12-15-16(19-10-20-17(15)24-22-12)21-14(9-23-8-7-18-11-23)13-5-3-2-4-6-13/h2-8,10-11,14H,9H2,1H3,(H,19,20,21)
• InChIKey: VWFMIJUONBBBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1549492
• LogD (pH = 7.4): 1.6235921
• Log P: 1.6903937
• Molar Refractivity: 91.7667 cm^3
• Polarizability: 33.89363 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.32
• LOG S: -3.63
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5