6-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 501083
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C15H15N5O2S/c21-13(11-8-16-15-20(14(11)22)6-7-23-15)19-5-1-2-10(9-19)12-3-4-17-18-12/h3-4,6-8,10H,1-2,5,9H2,(H,17,18)
• InChIKey: DYQXATOOEIXUFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57368404
• LogD (pH = 7.4): 0.5738414
• Log P: 0.5738437
• Molar Refractivity: 87.8339 cm^3
• Polarizability: 32.85224 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.46
• LOG S: -1.67
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 2