5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase ID: 479550
• Molecular Formular: C17H16N6O2S
• Molecular Mass: 368.41294
• Monoisotopic Mass: 368.10554478
• SMILES: c1(C(=O)N2CCN(c3nccnc3)CC2)c(nc(nc1)c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C17H16N6O2S/c24-16-12(10-20-15(21-16)13-2-1-9-26-13)17(25)23-7-5-22(6-8-23)14-11-18-3-4-19-14/h1-4,9-11H,5-8H2,(H,20,21,24)
• InChIKey: JHTJGZVAKMLLMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• Synonyms: 5-[(4-pyrazin-2-ylpiperazin-1-yl)carbonyl]-2-(2-thienyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.665866
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.265799
• LogD (pH = 7.4): 2.2656808
• Log P: 2.2659109
• Molar Refractivity: 108.7378 cm^3
• Polarizability: 36.574177 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.15
• LOG S: -3.07
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 3