2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)quinolin-8-ol

• ChemBase ID: 458934
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: n1c2c(O)cccc2ccc1CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1ccc2c(n1)c(O)ccc2)Cc1ccsc1)C
• InChI: InChI=1S/C19H23N3OS/c1-21(2)9-10-22(12-15-8-11-24-14-15)13-17-7-6-16-4-3-5-18(23)19(16)20-17/h3-8,11,14,23H,9-10,12-13H2,1-2H3
• InChIKey: IXIBXYATZKOXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)quinolin-8-ol
• IUPAC Traditional name: 2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)quinolin-8-ol
• Synonyms: 2-{[[2-(dimethylamino)ethyl](3-thienylmethyl)amino]methyl}quinolin-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.529016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10466283
• LogD (pH = 7.4): 1.6613033
• Log P: 2.8520813
• Molar Refractivity: 99.7182 cm^3
• Polarizability: 39.922115 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -3.29
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7