2-({[(1-ethylpyrrolidin-2-yl)methyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase ID: 759519
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c12c(nc(cc1O)CNCC1N(CCC1)CC)ccc(c2)C
• Canonical SMILES: CCN1CCCC1CNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H25N3O/c1-3-21-8-4-5-15(21)12-19-11-14-10-18(22)16-9-13(2)6-7-17(16)20-14/h6-7,9-10,15,19H,3-5,8,11-12H2,1-2H3,(H,20,22)
• InChIKey: RICCEBAFVWWMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1-ethylpyrrolidin-2-yl)methyl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-({[(1-ethylpyrrolidin-2-yl)methyl]amino}methyl)-6-methylquinolin-4-ol
• Synonyms: 2-({[(1-ethylpyrrolidin-2-yl)methyl]amino}methyl)-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.344154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41337538
• LogD (pH = 7.4): 1.2226249
• Log P: 2.5576408
• Molar Refractivity: 89.7061 cm^3
• Polarizability: 36.42141 Å^3
• Polar Surface Area: 48.39 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: 3.23
• LOG S: -3.13
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 5