5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase ID: 841941
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C17H19N5O2S/c23-15-12-14(22-10-11-25-17(22)19-15)16(24)21-8-2-1-4-13(21)5-9-20-7-3-6-18-20/h3,6-7,10-13H,1-2,4-5,8-9H2
• InChIKey: UYKKRBHULXFXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC Traditional name: 5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• Synonyms: 5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0520853
• LogD (pH = 7.4): 1.0522187
• Log P: 1.0522203
• Molar Refractivity: 108.6042 cm^3
• Polarizability: 36.520374 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.49
• LOG S: -2.23
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 4