6-methyl-2-({[3-(1H-1,2,4-triazol-1-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 705939
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c12c(nc(cc1O)CNCCCn1ncnc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCCCn1cncn1
• InChI: InChI=1S/C16H19N5O/c1-12-3-4-15-14(7-12)16(22)8-13(20-15)9-17-5-2-6-21-11-18-10-19-21/h3-4,7-8,10-11,17H,2,5-6,9H2,1H3,(H,20,22)
• InChIKey: VMXUXCVKYQDBKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({[3-(1H-1,2,4-triazol-1-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-({[3-(1,2,4-triazol-1-yl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 6-methyl-2-({[3-(1H-1,2,4-triazol-1-yl)propyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.365675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.106187
• LogD (pH = 7.4): 0.5951288
• Log P: 1.5835983
• Molar Refractivity: 96.7591 cm^3
• Polarizability: 33.642727 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.66
• LOG S: -1.78
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6