8-chloro-2-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 847176
• Molecular Formular: C18H21ClN4O
• Molecular Mass: 344.83854
• Monoisotopic Mass: 344.14038899
• SMILES: c12nc(cc(c1cccc2Cl)O)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)c(Cl)ccc2)CCCc1nccn1C
• InChI: InChI=1S/C18H21ClN4O/c1-22(9-4-7-17-20-8-10-23(17)2)12-13-11-16(24)14-5-3-6-15(19)18(14)21-13/h3,5-6,8,10-11H,4,7,9,12H2,1-2H3,(H,21,24)
• InChIKey: IGZBCMTWIQCPEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-({methyl[3-(1-methylimidazol-2-yl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-chloro-2-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.998894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.091905
• LogD (pH = 7.4): 2.1893215
• Log P: 2.8827682
• Molar Refractivity: 96.031 cm^3
• Polarizability: 38.25701 Å^3
• Polar Surface Area: 54.18 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.04
• Polar Surface Area: 54.18 Å^2