6-methyl-2-({[2-(pyrrolidine-1-sulfonyl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 817330
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(N1CCCC1)CCNCc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O3S/c1-13-4-5-16-15(10-13)17(21)11-14(19-16)12-18-6-9-24(22,23)20-7-2-3-8-20/h4-5,10-11,18H,2-3,6-9,12H2,1H3,(H,19,21)
• InChIKey: XKNNZYJQFYPWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({[2-(pyrrolidine-1-sulfonyl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-({[2-(pyrrolidine-1-sulfonyl)ethyl]amino}methyl)quinolin-4-ol
• Synonyms: 6-methyl-2-({[2-(pyrrolidin-1-ylsulfonyl)ethyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.247621
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13293178
• LogD (pH = 7.4): 1.1560975
• Log P: 1.2791417
• Molar Refractivity: 93.2833 cm^3
• Polarizability: 38.300545 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.66
• LOG S: -3.01
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5