2-(propylsulfanyl)-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase ID: 699751
• Molecular Formular: C17H27N5OS
• Molecular Mass: 349.49418
• Monoisotopic Mass: 349.19363151
• SMILES: C1(C(=O)N2CCCC2)NCCN(C1)Cc1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCNC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H27N5OS/c1-2-9-24-17-19-10-14(11-20-17)12-21-8-5-18-15(13-21)16(23)22-6-3-4-7-22/h10-11,15,18H,2-9,12-13H2,1H3
• InChIKey: YSSHFBBKWONXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylsulfanyl)-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-(propylsulfanyl)-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}pyrimidine
• Synonyms: 2-(propylthio)-5-{[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0114725
• LogD (pH = 7.4): 0.70680666
• Log P: 1.273906
• Molar Refractivity: 99.0336 cm^3
• Polarizability: 38.357468 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -2.97
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6