4-methyl-6-[3-(methylsulfanyl)phenyl]pyrimidin-2-amine

• ChemBase ID: 579651
• Molecular Formular: C12H13N3S
• Molecular Mass: 231.31672
• Monoisotopic Mass: 231.08301843
• SMILES: n1c(nc(cc1c1cc(SC)ccc1)C)N
• Canonical SMILES: CSc1cccc(c1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C12H13N3S/c1-8-6-11(15-12(13)14-8)9-4-3-5-10(7-9)16-2/h3-7H,1-2H3,(H2,13,14,15)
• InChIKey: ZVKXINXXULPCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-[3-(methylsulfanyl)phenyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-[3-(methylsulfanyl)phenyl]pyrimidin-2-amine
• Synonyms: 4-methyl-6-[3-(methylthio)phenyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.722855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.608928
• LogD (pH = 7.4): 2.6911008
• Log P: 2.6922586
• Molar Refractivity: 69.4833 cm^3
• Polarizability: 27.312685 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.88
• LOG S: -3.35
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2