N-{2-oxo-4-[2-(propan-2-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl}methanesulfonamide

• ChemBase ID: 403085
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S(=O)(=O)(Nc1cc2NC(=O)CC(c2cc1)c1nc(ncc1)C(C)C)C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccnc(n1)C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C17H20N4O3S/c1-10(2)17-18-7-6-14(20-17)13-9-16(22)19-15-8-11(4-5-12(13)15)21-25(3,23)24/h4-8,10,13,21H,9H2,1-3H3,(H,19,22)
• InChIKey: GQGGUDXLBIFREE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-oxo-4-[2-(propan-2-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl}methanesulfonamide
• IUPAC Traditional name: N-[4-(2-isopropylpyrimidin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]methanesulfonamide
• Synonyms: N-[4-(2-isopropylpyrimidin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465799
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5158318
• LogD (pH = 7.4): 1.5125952
• Log P: 1.5159918
• Molar Refractivity: 95.6049 cm^3
• Polarizability: 36.750965 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.64
• LOG S: -2.37
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 3