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

• ChemBase ID: 611595
• Molecular Formular: C18H19ClN4O
• Molecular Mass: 342.82266
• Monoisotopic Mass: 342.12473893
• SMILES: c1(n(ccn1)C)C(C1CC1)NCc1nc2c(c(c1)O)cccc2Cl
• Canonical SMILES: Cn1ccnc1C(C1CC1)NCc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H19ClN4O/c1-23-8-7-20-18(23)16(11-5-6-11)21-10-12-9-15(24)13-3-2-4-14(19)17(13)22-12/h2-4,7-9,11,16,21H,5-6,10H2,1H3,(H,22,24)
• InChIKey: VCXNIVKNEKEMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.90514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0432606
• LogD (pH = 7.4): 2.9152813
• Log P: 2.9665797
• Molar Refractivity: 92.9692 cm^3
• Polarizability: 37.602055 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -3.06
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5