4-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)thiomorpholine

• ChemBase ID: 708468
• Molecular Formular: C18H27N5S
• Molecular Mass: 345.50548
• Monoisotopic Mass: 345.19871689
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(N2CCSCC2)CC1)C
• Canonical SMILES: Cc1cc(N2CCC(CC2)N2CCSCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H27N5S/c1-13-12-17(23-18(19-13)14(2)15(3)20-23)22-6-4-16(5-7-22)21-8-10-24-11-9-21/h12,16H,4-11H2,1-3H3
• InChIKey: IQITUHHOPZIKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)thiomorpholine
• IUPAC Traditional name: 4-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)thiomorpholine
• Synonyms: 2,3,5-trimethyl-7-(4-thiomorpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0298531
• LogD (pH = 7.4): 0.66754967
• Log P: 2.014434
• Molar Refractivity: 112.4909 cm^3
• Polarizability: 38.511402 Å^3
• Polar Surface Area: 36.67 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: 2.67
• LOG S: -2.99
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 2