8-chloro-2-({[cyclopropyl(pyridin-2-yl)methyl](methyl)amino}methyl)quinolin-4-ol

• ChemBase ID: 315585
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: c12nc(cc(c1cccc2Cl)O)CN(C(C1CC1)c1ncccc1)C
• Canonical SMILES: CN(C(c1ccccn1)C1CC1)Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H20ClN3O/c1-24(20(13-8-9-13)17-7-2-3-10-22-17)12-14-11-18(25)15-5-4-6-16(21)19(15)23-14/h2-7,10-11,13,20H,8-9,12H2,1H3,(H,23,25)
• InChIKey: LXVMZOMXCUBTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({[cyclopropyl(pyridin-2-yl)methyl](methyl)amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-({[cyclopropyl(pyridin-2-yl)methyl](methyl)amino}methyl)quinolin-4-ol
• Synonyms: 8-chloro-2-{[[cyclopropyl(pyridin-2-yl)methyl](methyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.903438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1285582
• LogD (pH = 7.4): 3.9942508
• Log P: 4.0350547
• Molar Refractivity: 98.4063 cm^3
• Polarizability: 39.983154 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: 3.64
• LOG S: -2.58
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5