N-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(thian-4-yl)piperidin-4-amine

• ChemBase ID: 522232
• Molecular Formular: C18H27N5S
• Molecular Mass: 345.50548
• Monoisotopic Mass: 345.19871689
• SMILES: n12c(cc(nc1ccn2)CC)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: CCc1cc(NC2CCN(CC2)C2CCSCC2)n2c(n1)ccn2
• InChI: InChI=1S/C18H27N5S/c1-2-14-13-18(23-17(20-14)3-8-19-23)21-15-4-9-22(10-5-15)16-6-11-24-12-7-16/h3,8,13,15-16,21H,2,4-7,9-12H2,1H3
• InChIKey: JZPINKYDVQLEID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(thian-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(thian-4-yl)piperidin-4-amine
• Synonyms: 5-ethyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -3.38
• Polar Surface Area: 45.46 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4656931
• LogD (pH = 7.4): -0.20247526
• Log P: 1.9264141
• Molar Refractivity: 112.3433 cm^3
• Polarizability: 38.67179 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 4