6-[4-(benzylsulfanyl)phenyl]pyrimidin-4-amine

• ChemBase ID: 500579
• Molecular Formular: C17H15N3S
• Molecular Mass: 293.3861
• Monoisotopic Mass: 293.0986685
• SMILES: c1c(ncnc1N)c1ccc(SCc2ccccc2)cc1
• Canonical SMILES: Nc1ncnc(c1)c1ccc(cc1)SCc1ccccc1
• InChI: InChI=1S/C17H15N3S/c18-17-10-16(19-12-20-17)14-6-8-15(9-7-14)21-11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H2,18,19,20)
• InChIKey: GVBGLWVWGHYRBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(benzylsulfanyl)phenyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-[4-(benzylsulfanyl)phenyl]pyrimidin-4-amine
• Synonyms: 6-[4-(benzylthio)phenyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.980121
• LogD (pH = 7.4): 4.0955596
• Log P: 4.097255
• Molar Refractivity: 89.9211 cm^3
• Polarizability: 35.181496 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.96
• LOG S: -3.87
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4