2-methyl-7-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 737987
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: n12c(=O)c(C(=O)NC3CCN(CC3)C3CCSCC3)c[nH]c1cc(n2)C
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)nc(c2)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H25N5O2S/c1-12-10-16-19-11-15(18(25)23(16)21-12)17(24)20-13-2-6-22(7-3-13)14-4-8-26-9-5-14/h10-11,13-14,19H,2-9H2,1H3,(H,20,24)
• InChIKey: NWVNARFLLURMDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: 2-methyl-7-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: 2-methyl-7-oxo-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.909492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2511199
• LogD (pH = 7.4): -1.9269602
• Log P: -0.038583104
• Molar Refractivity: 104.1158 cm^3
• Polarizability: 39.263805 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: -3.23
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 3