2-{[(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amino]methyl}-5,8-dimethylquinolin-4-ol

• ChemBase ID: 858257
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c12c(c(cc(n1)CN(Cc1n(ccn1)C)CCO)O)c(ccc2C)C
• Canonical SMILES: OCCN(Cc1nccn1C)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C19H24N4O2/c1-13-4-5-14(2)19-18(13)16(25)10-15(21-19)11-23(8-9-24)12-17-20-6-7-22(17)3/h4-7,10,24H,8-9,11-12H2,1-3H3,(H,21,25)
• InChIKey: CGISSUBDTBITRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amino]methyl}-5,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-{[(2-hydroxyethyl)[(1-methylimidazol-2-yl)methyl]amino]methyl}-5,8-dimethylquinolin-4-ol
• Synonyms: 2-({(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-5,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.355136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4890559
• LogD (pH = 7.4): 2.0686255
• Log P: 2.08979
• Molar Refractivity: 98.1465 cm^3
• Polarizability: 38.7559 Å^3
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.14
• LOG S: -3.36
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 6