N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyrimidin-4-amine

• ChemBase ID: 687967
• Molecular Formular: C13H15N3S
• Molecular Mass: 245.3433
• Monoisotopic Mass: 245.0986685
• SMILES: c1(ncncc1)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(c1ccncn1)C
• InChI: InChI=1S/C13H15N3S/c1-16(13-6-7-14-10-15-13)9-11-4-3-5-12(8-11)17-2/h3-8,10H,9H2,1-2H3
• InChIKey: ODCPHSANXWBLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyrimidin-4-amine
• Synonyms: N-methyl-N-[3-(methylthio)benzyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.915646
• LogD (pH = 7.4): 3.1018946
• Log P: 3.104927
• Molar Refractivity: 74.8359 cm^3
• Polarizability: 27.838268 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.96
• LOG S: -2.81
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4