2-(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-1,3-benzoxazole

• ChemBase ID: 555473
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n12c(nc(cc1N1CC(c3nc4c(o3)cccc4)CCC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCCC(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C20H21N5O/c1-13-11-19(25-18(21-13)10-14(2)23-25)24-9-5-6-15(12-24)20-22-16-7-3-4-8-17(16)26-20/h3-4,7-8,10-11,15H,5-6,9,12H2,1-2H3
• InChIKey: WQISYOLMWGCLSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-1,3-benzoxazole
• Synonyms: 7-[3-(1,3-benzoxazol-2-yl)-1-piperidinyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0079563
• LogD (pH = 7.4): 3.008337
• Log P: 3.0083418
• Molar Refractivity: 109.3865 cm^3
• Polarizability: 38.53706 Å^3
• Polar Surface Area: 59.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -5.75
• Polar Surface Area: 59.46 Å^2
• Rotatable Bonds: 2