(2S)-2-{[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}propan-1-ol

• ChemBase ID: 547480
• Molecular Formular: C14H18N2OS
• Molecular Mass: 262.37052
• Monoisotopic Mass: 262.11398421
• SMILES: n1c2c(c(cc1N[C@H](CO)C)C)ccc(c2)SC
• Canonical SMILES: OC[C@@H](Nc1cc(C)c2c(n1)cc(cc2)SC)C
• InChI: InChI=1S/C14H18N2OS/c1-9-6-14(15-10(2)8-17)16-13-7-11(18-3)4-5-12(9)13/h4-7,10,17H,8H2,1-3H3,(H,15,16)/t10-/m0/s1
• InChIKey: FUHLLOVBAUNNQX-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}propan-1-ol
• IUPAC Traditional name: (2S)-2-{[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}propan-1-ol
• Synonyms: (2S)-2-{[4-methyl-7-(methylthio)-2-quinolinyl]amino}-1-propanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.88
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 2
• Log P: 3.24

JChem

• Molar Refractivity: 78.9978 cm^3
• Polarizability: 30.894972 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.114587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.198004
• LogD (pH = 7.4): 3.029459
• Log P: 3.0662477