6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 651475
• Molecular Formular: C14H14N6O2S
• Molecular Mass: 330.36496
• Monoisotopic Mass: 330.08989472
• SMILES: n12c(=O)c(C(=O)N3C(c4nccs4)CCCC3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N1CCCCC1c1nccs1
• InChI: InChI=1S/C14H14N6O2S/c21-12(9-7-16-14-17-8-18-20(14)13(9)22)19-5-2-1-3-10(19)11-15-4-6-23-11/h4,6-8,10H,1-3,5H2,(H,16,17,18)
• InChIKey: MJEYNYGVAQLZOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.940233
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.76023054
• LogD (pH = 7.4): 0.75922346
• Log P: 0.7604133
• Molar Refractivity: 84.9462 cm^3
• Polarizability: 31.048197 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.08
• LOG S: -2.99
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 2