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

• ChemBase ID: 519744
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c12c(c(cc(n1)CN(Cc1n[nH]c(c1)COC)C)O)c(ccc2C)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(Cc1cc(O)c2c(n1)c(C)ccc2C)C
• InChI: InChI=1S/C19H24N4O2/c1-12-5-6-13(2)19-18(12)17(24)8-14(20-19)9-23(3)10-15-7-16(11-25-4)22-21-15/h5-8H,9-11H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: JMVADOGOORYUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.338743
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4967906
• LogD (pH = 7.4): 2.7772722
• Log P: 2.7829535
• Molar Refractivity: 99.2855 cm^3
• Polarizability: 38.900288 Å^3
• Polar Surface Area: 74.27 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: 2.83
• LOG S: -3.09
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 6