N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 340390
• Molecular Formular: C16H15N5OS
• Molecular Mass: 325.3882
• Monoisotopic Mass: 325.09973113
• SMILES: n12c(nc(cc1NCCSc1nc3c(o1)cccc3)C)ccn2
• Canonical SMILES: Cc1cc(NCCSc2nc3c(o2)cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C16H15N5OS/c1-11-10-15(21-14(19-11)6-7-18-21)17-8-9-23-16-20-12-4-2-3-5-13(12)22-16/h2-7,10,17H,8-9H2,1H3
• InChIKey: SDOHWAWTKCUJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[2-(1,3-benzoxazol-2-ylthio)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5474832
• LogD (pH = 7.4): 2.5475335
• Log P: 2.5475342
• Molar Refractivity: 101.0017 cm^3
• Polarizability: 35.140114 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -5.9
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 5