4-{1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}thiomorpholine

• ChemBase ID: 637092
• Molecular Formular: C18H27N5S
• Molecular Mass: 345.50548
• Monoisotopic Mass: 345.19871689
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CC(c1cc(N2CCC(CC2)N2CCSCC2)n2c(n1)ccn2)C
• InChI: InChI=1S/C18H27N5S/c1-14(2)16-13-18(23-17(20-16)3-6-19-23)22-7-4-15(5-8-22)21-9-11-24-12-10-21/h3,6,13-15H,4-5,7-12H2,1-2H3
• InChIKey: WUTHNHMMVSLLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}thiomorpholine
• IUPAC Traditional name: 4-(1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)thiomorpholine
• Synonyms: 5-isopropyl-7-[4-(4-thiomorpholinyl)-1-piperidinyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -2.96

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4259458
• LogD (pH = 7.4): 1.273472
• Log P: 2.6131647
• Molar Refractivity: 112.0596 cm^3
• Polarizability: 38.671696 Å^3
• Polar Surface Area: 36.67 Å^2