N-(2-oxo-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1,2,3,4-tetrahydroquinolin-7-yl)methanesulfonamide

• ChemBase ID: 389794
• Molecular Formular: C16H15N5O3S
• Molecular Mass: 357.387
• Monoisotopic Mass: 357.08956037
• SMILES: c1(c2n(nc1)cccn2)C1c2c(NC(=O)C1)cc(NS(=O)(=O)C)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cnn2c1nccc2)NS(=O)(=O)C
• InChI: InChI=1S/C16H15N5O3S/c1-25(23,24)20-10-3-4-11-12(8-15(22)19-14(11)7-10)13-9-18-21-6-2-5-17-16(13)21/h2-7,9,12,20H,8H2,1H3,(H,19,22)
• InChIKey: DUSWCGNSUNLJGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxo-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1,2,3,4-tetrahydroquinolin-7-yl)methanesulfonamide
• IUPAC Traditional name: N-(2-oxo-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-3,4-dihydro-1H-quinolin-7-yl)methanesulfonamide
• Synonyms: N-(2-oxo-4-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,3,4-tetrahydroquinolin-7-yl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.466932
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.009754635
• LogD (pH = 7.4): -0.012974835
• Log P: -0.0096920915
• Molar Refractivity: 103.2283 cm^3
• Polarizability: 35.181458 Å^3
• Polar Surface Area: 105.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -2.22
• Polar Surface Area: 105.46 Å^2
• Rotatable Bonds: 2