1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(thian-4-yl)piperazine

• ChemBase ID: 835819
• Molecular Formular: C18H27N5S
• Molecular Mass: 345.50548
• Monoisotopic Mass: 345.19871689
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: CC(c1cc(N2CCN(CC2)C2CCSCC2)n2c(n1)ccn2)C
• InChI: InChI=1S/C18H27N5S/c1-14(2)16-13-18(23-17(20-16)3-6-19-23)22-9-7-21(8-10-22)15-4-11-24-12-5-15/h3,6,13-15H,4-5,7-12H2,1-2H3
• InChIKey: DNNPKMCWJBCJGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(thian-4-yl)piperazine
• IUPAC Traditional name: 1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(thian-4-yl)piperazine
• Synonyms: 5-isopropyl-7-[4-(tetrahydro-2H-thiopyran-4-yl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.10206965
• LogD (pH = 7.4): 1.8627918
• Log P: 2.9249797
• Molar Refractivity: 111.7516 cm^3
• Polarizability: 38.670834 Å^3
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -3.13
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 3