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

• ChemBase ID: 367245
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c12c(c(cc(n1)CNCc1cn(nc1)CC)O)c(ccc2C)C
• Canonical SMILES: CCn1ncc(c1)CNCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C18H22N4O/c1-4-22-11-14(9-20-22)8-19-10-15-7-16(23)17-12(2)5-6-13(3)18(17)21-15/h5-7,9,11,19H,4,8,10H2,1-3H3,(H,21,23)
• InChIKey: SEVIESXRRWEYDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.362244
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3427637
• LogD (pH = 7.4): 2.801218
• Log P: 3.0031397
• Molar Refractivity: 103.033 cm^3
• Polarizability: 36.306625 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: 3.05
• LOG S: -3.06
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5