4-[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiomorpholine

• ChemBase ID: 660632
• Molecular Formular: C15H15N5S
• Molecular Mass: 297.3781
• Monoisotopic Mass: 297.10481651
• SMILES: c1(n2c(nc(c1)c1ccncc1)ccn2)N1CCSCC1
• Canonical SMILES: S1CCN(CC1)c1cc(nc2n1ncc2)c1ccncc1
• InChI: InChI=1S/C15H15N5S/c1-4-16-5-2-12(1)13-11-15(19-7-9-21-10-8-19)20-14(18-13)3-6-17-20/h1-6,11H,7-10H2
• InChIKey: UTZIZGSYNUTSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiomorpholine
• IUPAC Traditional name: 4-[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiomorpholine
• Synonyms: 5-(4-pyridinyl)-7-(4-thiomorpholinyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.017624
• LogD (pH = 7.4): 2.0267515
• Log P: 2.0268695
• Molar Refractivity: 95.4229 cm^3
• Polarizability: 33.281116 Å^3
• Polar Surface Area: 46.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.05
• LOG S: -2.27
• Polar Surface Area: 46.32 Å^2
• Rotatable Bonds: 2