N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 778442
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: c12c(nc(nc2NCc2cn(nc2)Cc2ccccc2)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCc2cnn(c2)Cc2ccccc2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C18H18N6O/c1-12-21-17(16-18(22-12)25-13(2)23-16)19-8-15-9-20-24(11-15)10-14-6-4-3-5-7-14/h3-7,9,11H,8,10H2,1-2H3,(H,19,21,22)
• InChIKey: DGFFIVPOSPVGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.31304
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5764992
• LogD (pH = 7.4): 2.5765734
• Log P: 2.5765743
• Molar Refractivity: 107.041 cm^3
• Polarizability: 35.644634 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: 1.29
• LOG S: -4.31
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5