6-fluoro-2-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 328964
• Molecular Formular: C16H17FN4O
• Molecular Mass: 300.3307832
• Monoisotopic Mass: 300.1386394
• SMILES: c12c(nc(cc1O)CN(CCc1c[nH]nc1)C)ccc(c2)F
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)ccc(c2)F)CCc1c[nH]nc1
• InChI: InChI=1S/C16H17FN4O/c1-21(5-4-11-8-18-19-9-11)10-13-7-16(22)14-6-12(17)2-3-15(14)20-13/h2-3,6-9H,4-5,10H2,1H3,(H,18,19)(H,20,22)
• InChIKey: ANTWSJYKKVCJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-4-ol
• Synonyms: 6-fluoro-2-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.98506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25143024
• LogD (pH = 7.4): 1.898985
• Log P: 2.310224
• Molar Refractivity: 83.2521 cm^3
• Polarizability: 32.406425 Å^3
• Polar Surface Area: 65.04 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: 2.49
• LOG S: -2.51
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5