N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]methanesulfonamide

• ChemBase ID: 481190
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: S(=O)(=O)(NC1c2c(nc(nc2)c2cnccc2)CCC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C14H16N4O2S/c1-21(19,20)18-13-6-2-5-12-11(13)9-16-14(17-12)10-4-3-7-15-8-10/h3-4,7-9,13,18H,2,5-6H2,1H3
• InChIKey: FMFSVCKBDYSLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]methanesulfonamide
• IUPAC Traditional name: N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]methanesulfonamide
• Synonyms: N-[2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.331168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65652126
• LogD (pH = 7.4): 0.6646732
• Log P: 0.6652491
• Molar Refractivity: 89.2527 cm^3
• Polarizability: 31.639431 Å^3
• Polar Surface Area: 84.84 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 1
• Log P: 0.04
• LOG S: -2.91
• Polar Surface Area: 84.84 Å^2