2-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)quinolin-8-ol

• ChemBase ID: 579043
• Molecular Formular: C17H19N3OS
• Molecular Mass: 313.41726
• Monoisotopic Mass: 313.12488324
• SMILES: n1c2c(O)cccc2ccc1CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1ccc2c(n1)c(O)ccc2)CCc1scnc1C
• InChI: InChI=1S/C17H19N3OS/c1-12-16(22-11-18-12)8-9-20(2)10-14-7-6-13-4-3-5-15(21)17(13)19-14/h3-7,11,21H,8-10H2,1-2H3
• InChIKey: OVJHZNZBQFTRAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)quinolin-8-ol
• IUPAC Traditional name: 2-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)quinolin-8-ol
• Synonyms: 2-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)quinolin-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.337888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3336467
• LogD (pH = 7.4): 2.0903256
• Log P: 2.574611
• Molar Refractivity: 89.0427 cm^3
• Polarizability: 35.491444 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -1.96
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5