2-{1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}-1,3-benzoxazole

• ChemBase ID: 387197
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n12c(cc(nc1ccn2)COC)N1CCC(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: COCc1nc2ccnn2c(c1)N1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-26-13-15-12-19(25-18(22-15)6-9-21-25)24-10-7-14(8-11-24)20-23-16-4-2-3-5-17(16)27-20/h2-6,9,12,14H,7-8,10-11,13H2,1H3
• InChIKey: QQLXMIHUMFGBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}-1,3-benzoxazole
• Synonyms: 7-[4-(1,3-benzoxazol-2-yl)-1-piperidinyl]-5-(methoxymethyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5469015
• LogD (pH = 7.4): 2.546942
• Log P: 2.5469427
• Molar Refractivity: 111.4024 cm^3
• Polarizability: 39.38184 Å^3
• Polar Surface Area: 68.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.19
• LOG S: -4.83
• Polar Surface Area: 68.69 Å^2
• Rotatable Bonds: 4