3-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase ID: 716230
• Molecular Formular: C16H23N7OS
• Molecular Mass: 361.46512
• Monoisotopic Mass: 361.16847939
• SMILES: n1c(N2CCN(c3c(=O)[nH]ccn3)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C16H23N7OS/c1-2-3-10-25-16-20-12(17)11-13(21-16)22-6-8-23(9-7-22)14-15(24)19-5-4-18-14/h4-5,11H,2-3,6-10H2,1H3,(H,19,24)(H2,17,20,21)
• InChIKey: WIATXOSQMHGENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}-1H-pyrazin-2-one
• Synonyms: 3-{4-[6-amino-2-(butylthio)pyrimidin-4-yl]piperazin-1-yl}pyrazin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.46275
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.46657613
• LogD (pH = 7.4): 1.805381
• Log P: 2.0677116
• Molar Refractivity: 102.7015 cm^3
• Polarizability: 37.39166 Å^3
• Polar Surface Area: 99.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.9
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 6