5,8-dimethyl-2-({[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}methyl)quinolin-4-ol

• ChemBase ID: 775399
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c12c(c(cc(n1)CNC(Cn1ncnc1)C)O)c(ccc2C)C
• Canonical SMILES: CC(Cn1cncn1)NCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C17H21N5O/c1-11-4-5-12(2)17-16(11)15(23)6-14(21-17)7-19-13(3)8-22-10-18-9-20-22/h4-6,9-10,13,19H,7-8H2,1-3H3,(H,21,23)
• InChIKey: WCTBKHZLIOKEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethyl-2-({[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 5,8-dimethyl-2-({[1-(1,2,4-triazol-1-yl)propan-2-yl]amino}methyl)quinolin-4-ol
• Synonyms: 5,8-dimethyl-2-({[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.376537
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.33276337
• LogD (pH = 7.4): 2.0029728
• Log P: 2.453635
• Molar Refractivity: 101.3537 cm^3
• Polarizability: 35.40886 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -2.42
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 5