2-({[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}methyl)-5,8-dimethylquinolin-4-ol

• ChemBase ID: 523039
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1c(n(nc1C)CCCNCc1nc2c(c(c1)O)c(ccc2C)C)C
• Canonical SMILES: Cc1nc(n(n1)CCCNCc1cc(O)c2c(n1)c(C)ccc2C)C
• InChI: InChI=1S/C19H25N5O/c1-12-6-7-13(2)19-18(12)17(25)10-16(22-19)11-20-8-5-9-24-15(4)21-14(3)23-24/h6-7,10,20H,5,8-9,11H2,1-4H3,(H,22,25)
• InChIKey: NQGJJUAOMBALIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-({[3-(dimethyl-1,2,4-triazol-1-yl)propyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• Synonyms: 2-({[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}methyl)-5,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.45721
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08124946
• LogD (pH = 7.4): 1.815338
• Log P: 2.8184571
• Molar Refractivity: 110.8654 cm^3
• Polarizability: 38.93606 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: 2.62
• LOG S: -2.9
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6