2-(benzylsulfanyl)-5-[1-(pyrrolidin-3-yl)-1H-imidazol-2-yl]pyrimidine

• ChemBase ID: 351815
• Molecular Formular: C18H19N5S
• Molecular Mass: 337.44196
• Monoisotopic Mass: 337.13611663
• SMILES: c1(n(ccn1)C1CCNC1)c1cnc(nc1)SCc1ccccc1
• Canonical SMILES: C1NCC(C1)n1ccnc1c1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C18H19N5S/c1-2-4-14(5-3-1)13-24-18-21-10-15(11-22-18)17-20-8-9-23(17)16-6-7-19-12-16/h1-5,8-11,16,19H,6-7,12-13H2
• InChIKey: WMECOCDHQLUFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-5-[1-(pyrrolidin-3-yl)-1H-imidazol-2-yl]pyrimidine
• IUPAC Traditional name: 2-(benzylsulfanyl)-5-[1-(pyrrolidin-3-yl)imidazol-2-yl]pyrimidine
• Synonyms: 2-(benzylthio)-5-(1-pyrrolidin-3-yl-1H-imidazol-2-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8677898
• LogD (pH = 7.4): -0.36584014
• Log P: 2.6912086
• Molar Refractivity: 108.3331 cm^3
• Polarizability: 38.235245 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -2.72
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5