3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 698742
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H20N4OS/c1-21(6-5-12-9-18-19-10-12)11-14-7-13-3-4-15(23-2)8-16(13)20-17(14)22/h3-4,7-10H,5-6,11H2,1-2H3,(H,18,19)(H,20,22)
• InChIKey: YUHQOTFLOJTENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1H-quinolin-2-one
• Synonyms: 3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-7-(methylthio)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.358361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7433572
• LogD (pH = 7.4): 0.91914004
• Log P: 2.3662035
• Molar Refractivity: 98.9517 cm^3
• Polarizability: 36.250786 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.18
• LOG S: -3.46
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 6