3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 751156
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1cc2cccc(c2[nH]c1=O)C)CCn1cccn1
• InChI: InChI=1S/C18H22N4O/c1-3-21(10-11-22-9-5-8-19-22)13-16-12-15-7-4-6-14(2)17(15)20-18(16)23/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,23)
• InChIKey: MGSRGIKOTMHYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({ethyl[2-(pyrazol-1-yl)ethyl]amino}methyl)-8-methyl-1H-quinolin-2-one
• Synonyms: 3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-8-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.699112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28649643
• LogD (pH = 7.4): 1.4765906
• Log P: 2.5204785
• Molar Refractivity: 105.92 cm^3
• Polarizability: 34.974033 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -3.85
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 6