6-methyl-2-({[(1s,4s)-4-aminocyclohexyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 517125
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c12c(nc(cc1O)CN[C@@H]1CC[C@H](N)CC1)ccc(c2)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H23N3O/c1-11-2-7-16-15(8-11)17(21)9-14(20-16)10-19-13-5-3-12(18)4-6-13/h2,7-9,12-13,19H,3-6,10,18H2,1H3,(H,20,21)/t12-,13+
• InChIKey: FISRMAPOAZLLSC-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({[(1s,4s)-4-aminocyclohexyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-({[(1s,4s)-4-aminocyclohexyl]amino}methyl)quinolin-4-ol
• Synonyms: 2-{[(cis-4-aminocyclohexyl)amino]methyl}-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.051055
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6436524
• LogD (pH = 7.4): -1.6493871
• Log P: 1.6660287
• Molar Refractivity: 84.0684 cm^3
• Polarizability: 34.574707 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.62
• LOG S: -2.51
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3