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

• ChemBase ID: 847300
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(ncnn1C)C(NCc1nc2c(c(c1)O)c(ccc2C)C)C
• Canonical SMILES: CC(c1ncnn1C)NCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C17H21N5O/c1-10-5-6-11(2)16-15(10)14(23)7-13(21-16)8-18-12(3)17-19-9-20-22(17)4/h5-7,9,12,18H,8H2,1-4H3,(H,21,23)
• InChIKey: MBTCSVDPIRLMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.355552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1303601
• LogD (pH = 7.4): 2.590447
• Log P: 2.601743
• Molar Refractivity: 101.2794 cm^3
• Polarizability: 35.406597 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.5
• LOG S: -2.6
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4