3-(4-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperazin-1-yl)-1,2-dihydropyrazin-2-one

• ChemBase ID: 380523
• Molecular Formular: C14H17N5O2S2
• Molecular Mass: 351.44708
• Monoisotopic Mass: 351.08236681
• SMILES: c1(N2CCN(C(=O)CSc3nc(cs3)C)CC2)c(=O)[nH]ccn1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc[nH]c1=O)CSc1scc(n1)C
• InChI: InChI=1S/C14H17N5O2S2/c1-10-8-22-14(17-10)23-9-11(20)18-4-6-19(7-5-18)12-13(21)16-3-2-15-12/h2-3,8H,4-7,9H2,1H3,(H,16,21)
• InChIKey: ZCUNLHJCNKQWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperazin-1-yl)-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-(4-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperazin-1-yl)-1H-pyrazin-2-one
• Synonyms: 3-(4-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}piperazin-1-yl)pyrazin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.462433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09452842
• LogD (pH = 7.4): -0.094582774
• Log P: -0.09424618
• Molar Refractivity: 89.5334 cm^3
• Polarizability: 34.042553 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.29
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4