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

• ChemBase ID: 705812
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c12c(ncnc1onc2C)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(c1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C17H18N6O2/c1-10-15-16(18-9-19-17(15)25-22-10)23(2)7-6-14-20-12-5-4-11(24-3)8-13(12)21-14/h4-5,8-9H,6-7H2,1-3H3,(H,20,21)
• InChIKey: CDEQWWWZQCZHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.76136
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.88152254
• LogD (pH = 7.4): 1.7468493
• Log P: 1.7977315
• Molar Refractivity: 93.7909 cm^3
• Polarizability: 36.15811 Å^3
• Polar Surface Area: 92.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.16
• LOG S: -5.27
• Polar Surface Area: 92.96 Å^2
• Rotatable Bonds: 5