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

• ChemBase ID: 766084
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(n(cnn1)CCOC)CN(Cc1nc2c(c(c1)O)c(ccc2C)C)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1cc(O)c2c(n1)c(C)ccc2C)C
• InChI: InChI=1S/C19H25N5O2/c1-13-5-6-14(2)19-18(13)16(25)9-15(21-19)10-23(3)11-17-22-20-12-24(17)7-8-26-4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,21,25)
• InChIKey: PVHDJSGAFMBOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.354592
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.681941
• LogD (pH = 7.4): 1.7706962
• Log P: 1.772465
• Molar Refractivity: 103.1139 cm^3
• Polarizability: 39.78418 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.62
• LOG S: -3.02
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 7