5-(3-phenylpiperazine-1-carbonyl)-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase ID: 834561
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C17H16N4O2S/c22-15-10-14(21-8-9-24-17(21)19-15)16(23)20-7-6-18-13(11-20)12-4-2-1-3-5-12/h1-5,8-10,13,18H,6-7,11H2
• InChIKey: AVMZTNGJCZSQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-phenylpiperazine-1-carbonyl)-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC Traditional name: 5-(3-phenylpiperazine-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• Synonyms: 5-[(3-phenylpiperazin-1-yl)carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.51006603
• LogD (pH = 7.4): 0.9210412
• Log P: 1.1008583
• Molar Refractivity: 93.9724 cm^3
• Polarizability: 35.683426 Å^3
• Polar Surface Area: 65.01 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: 0.4
• LOG S: -2.02
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 2