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

• ChemBase ID: 851034
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c12c(nc(cc1O)CNC(Cn1ncnc1)C)ccc(c2)C
• Canonical SMILES: CC(Cn1cncn1)NCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H19N5O/c1-11-3-4-15-14(5-11)16(22)6-13(20-15)7-18-12(2)8-21-10-17-9-19-21/h3-6,9-10,12,18H,7-8H2,1-2H3,(H,20,22)
• InChIKey: VDNZDMXNMRLIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.26884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1619989
• LogD (pH = 7.4): 1.5007374
• Log P: 1.9402136
• Molar Refractivity: 96.3125 cm^3
• Polarizability: 33.642662 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: 1.83
• LOG S: -1.92
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 5