8-chloro-2-{[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)amino]methyl}quinolin-4-ol

• ChemBase ID: 432530
• Molecular Formular: C19H21ClN4O
• Molecular Mass: 356.84924
• Monoisotopic Mass: 356.14038899
• SMILES: n1(c(ncc1)C)CC1(CC1)CNCc1nc2c(c(c1)O)cccc2Cl
• Canonical SMILES: Clc1cccc2c1nc(CNCC1(CC1)Cn1ccnc1C)cc2O
• InChI: InChI=1S/C19H21ClN4O/c1-13-22-7-8-24(13)12-19(5-6-19)11-21-10-14-9-17(25)15-3-2-4-16(20)18(15)23-14/h2-4,7-9,21H,5-6,10-12H2,1H3,(H,23,25)
• InChIKey: PYHDTRXXPFGDJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-{[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)amino]methyl}quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-{[({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)amino]methyl}quinolin-4-ol
• Synonyms: 8-chloro-2-{[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.945011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95556784
• LogD (pH = 7.4): 1.4690676
• Log P: 2.5057867
• Molar Refractivity: 97.6945 cm^3
• Polarizability: 39.369343 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -2.85
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6