4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}thiomorpholine

• ChemBase ID: 828688
• Molecular Formular: C12H14N4OS
• Molecular Mass: 262.33076
• Monoisotopic Mass: 262.08883209
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCSCC1
• InChI: InChI=1S/C12H14N4OS/c1-9-10(8-13-11-2-3-14-16(9)11)12(17)15-4-6-18-7-5-15/h2-3,8H,4-7H2,1H3
• InChIKey: KLEBTTQPXNIHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}thiomorpholine
• IUPAC Traditional name: 4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}thiomorpholine
• Synonyms: 7-methyl-6-(thiomorpholin-4-ylcarbonyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5116468
• LogD (pH = 7.4): 0.51168466
• Log P: 0.51168513
• Molar Refractivity: 83.1552 cm^3
• Polarizability: 26.713568 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.02
• LOG S: -2.44
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 1