3,5-dimethyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1H-pyrazole-4-sulfonamide

• ChemBase ID: 589382
• Molecular Formular: C23H26N6O2S
• Molecular Mass: 450.55654
• Monoisotopic Mass: 450.1837951
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2)C
• InChI: InChI=1S/C23H26N6O2S/c1-16-22(17(2)29-28-16)32(30,31)25-15-21-26-20-13-7-6-12-19(20)23(27-21)24-14-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13,25H,8,11,14-15H2,1-2H3,(H,28,29)(H,24,26,27)
• InChIKey: FMRIVJXVOIFUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 3,5-dimethyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1H-pyrazole-4-sulfonamide
• Synonyms: 3,5-dimethyl-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-1H-pyrazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.306475
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.7896695
• LogD (pH = 7.4): 3.7956157
• Log P: 3.8006546
• Molar Refractivity: 127.8829 cm^3
• Polarizability: 49.27613 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 4.74
• LOG S: -6.63
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 8