2-amino-4-[2-(ethylsulfanyl)pyrimidin-5-yl]-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 466105
• Molecular Formular: C18H16N6S
• Molecular Mass: 348.42484
• Monoisotopic Mass: 348.11571554
• SMILES: c1(c(nc(cc1c1cnc(nc1)SCC)c1ncc(cc1)C)N)C#N
• Canonical SMILES: CCSc1ncc(cn1)c1cc(nc(c1C#N)N)c1ccc(cn1)C
• InChI: InChI=1S/C18H16N6S/c1-3-25-18-22-9-12(10-23-18)13-6-16(24-17(20)14(13)7-19)15-5-4-11(2)8-21-15/h4-6,8-10H,3H2,1-2H3,(H2,20,24)
• InChIKey: VRVBGSWDESJSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(ethylsulfanyl)pyrimidin-5-yl]-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(ethylsulfanyl)pyrimidin-5-yl]-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• Synonyms: 6-amino-4-[2-(ethylthio)pyrimidin-5-yl]-5'-methyl-2,2'-bipyridine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.945543
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3726978
• LogD (pH = 7.4): 3.3755872
• Log P: 3.3756242
• Molar Refractivity: 101.2163 cm^3
• Polarizability: 40.191788 Å^3
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.26
• LOG S: -4.79
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 4