N-[(2S)-1-methoxypropan-2-yl]-4-methyl-7-(methylsulfanyl)quinolin-2-amine

• ChemBase ID: 546018
• Molecular Formular: C15H20N2OS
• Molecular Mass: 276.3971
• Monoisotopic Mass: 276.12963427
• SMILES: n1c2c(c(cc1N[C@H](COC)C)C)ccc(c2)SC
• Canonical SMILES: COC[C@@H](Nc1cc(C)c2c(n1)cc(cc2)SC)C
• InChI: InChI=1S/C15H20N2OS/c1-10-7-15(16-11(2)9-18-3)17-14-8-12(19-4)5-6-13(10)14/h5-8,11H,9H2,1-4H3,(H,16,17)/t11-/m0/s1
• InChIKey: FHRXCOMWVKSAFF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-methoxypropan-2-yl]-4-methyl-7-(methylsulfanyl)quinolin-2-amine
• IUPAC Traditional name: N-[(2S)-1-methoxypropan-2-yl]-4-methyl-7-(methylsulfanyl)quinolin-2-amine
• Synonyms: N-[(1S)-2-methoxy-1-methylethyl]-4-methyl-7-(methylthio)quinolin-2-amine

CALCULATED PROPERTIES

JChem

• Log P: 3.7093742
• Molar Refractivity: 83.749 cm^3
• Polarizability: 32.81644 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8412013
• LogD (pH = 7.4): 3.6725929

供应商提供(Chembridge)

• Log P: 3.86
• LOG S: -4.51
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1