methyl[3-(phenylsulfanyl)propyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase ID: 748890
• Molecular Formular: C20H22N4S
• Molecular Mass: 350.48048
• Monoisotopic Mass: 350.15651772
• SMILES: c1(ncc(cn1)CN(CCCSc1ccccc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1cnc(nc1)c1ccccn1)CCCSc1ccccc1
• InChI: InChI=1S/C20H22N4S/c1-24(12-7-13-25-18-8-3-2-4-9-18)16-17-14-22-20(23-15-17)19-10-5-6-11-21-19/h2-6,8-11,14-15H,7,12-13,16H2,1H3
• InChIKey: JYIXJBBPAYSHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(phenylsulfanyl)propyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC Traditional name: methyl[3-(phenylsulfanyl)propyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• Synonyms: N-methyl-3-(phenylthio)-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3764558
• LogD (pH = 7.4): 3.1566126
• Log P: 3.8940287
• Molar Refractivity: 115.9097 cm^3
• Polarizability: 41.348267 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.37
• LOG S: -3.63
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 8