4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 372181
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: C1(C(=O)NCc2ncccc2)NCCN(C1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCNC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H24N6OS/c1-2-26-18-22-9-14(10-23-18)12-24-8-7-20-16(13-24)17(25)21-11-15-5-3-4-6-19-15/h3-6,9-10,16,20H,2,7-8,11-13H2,1H3,(H,21,25)
• InChIKey: NORSHYCOPNIKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• Synonyms: 4-{[2-(ethylthio)-5-pyrimidinyl]methyl}-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.972147
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5634487
• LogD (pH = 7.4): 0.16614345
• Log P: 0.71018267
• Molar Refractivity: 104.0054 cm^3
• Polarizability: 40.413273 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.03
• LOG S: -1.95
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 7