N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 375356
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: n12c(nc(cc1NCCCSCc1occc1)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCCCSCc2ccco2)n2c(n1)ccn2)C
• InChI: InChI=1S/C17H22N4OS/c1-13(2)15-11-17(21-16(20-15)6-8-19-21)18-7-4-10-23-12-14-5-3-9-22-14/h3,5-6,8-9,11,13,18H,4,7,10,12H2,1-2H3
• InChIKey: QBEFBUMQBLWWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-isopropylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-{3-[(2-furylmethyl)thio]propyl}-5-isopropylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.123157
• LogD (pH = 7.4): 3.1232042
• Log P: 3.1232047
• Molar Refractivity: 106.0576 cm^3
• Polarizability: 35.853626 Å^3
• Polar Surface Area: 55.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.8
• LOG S: -4.86
• Polar Surface Area: 55.36 Å^2
• Rotatable Bonds: 8