N-[3-(methylsulfanyl)propyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase ID: 686451
• Molecular Formular: C15H22N4O2S
• Molecular Mass: 322.42578
• Monoisotopic Mass: 322.14634696
• SMILES: c1(c(C(=O)NCCCSC)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: CSCCCNC(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C15H22N4O2S/c1-22-11-5-6-18-14(20)12-13(17-8-7-16-12)15(21)19-9-3-2-4-10-19/h7-8H,2-6,9-11H2,1H3,(H,18,20)
• InChIKey: NNNXWNIBVGAJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• Synonyms: N-[3-(methylthio)propyl]-3-(1-piperidinylcarbonyl)-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.488327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54051244
• LogD (pH = 7.4): 0.54048145
• Log P: 0.54051286
• Molar Refractivity: 87.8264 cm^3
• Polarizability: 33.16428 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -2.32
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6