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

• ChemBase ID: 645568
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c12c(c(cc(n1)CNCCCn1cnnc1)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNCCCn1cnnc1)cc2O)C
• InChI: InChI=1S/C17H21N5O/c1-12-4-5-13(2)17-16(12)15(23)8-14(21-17)9-18-6-3-7-22-10-19-20-11-22/h4-5,8,10-11,18H,3,6-7,9H2,1-2H3,(H,21,23)
• InChIKey: YBRZSARCKCSVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.457744
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2090461
• LogD (pH = 7.4): 0.489722
• Log P: 1.5004337
• Molar Refractivity: 91.7905 cm^3
• Polarizability: 35.417915 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: 2.11
• LOG S: -2.27
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6