N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 610809
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: c12c(c(nc(n1)C)NC(c1n(ncc1)C)COC)c(no2)C
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C14H18N6O2/c1-8-12-13(16-9(2)17-14(12)22-19-8)18-10(7-21-4)11-5-6-15-20(11)3/h5-6,10H,7H2,1-4H3,(H,16,17,18)
• InChIKey: MRSPSQRDPYCTPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: -0.34
• LOG S: -2.32

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.093459
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7364446
• LogD (pH = 7.4): 0.7366801
• Log P: 0.7366832
• Molar Refractivity: 94.275 cm^3
• Polarizability: 30.478273 Å^3
• Polar Surface Area: 90.89 Å^2