2-methoxy-5-methyl-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 817346
• Molecular Formular: C22H26N4O3S
• Molecular Mass: 426.53184
• Monoisotopic Mass: 426.17256171
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C22H26N4O3S/c1-15-9-10-18(29-3)19(13-15)30(27,28)23-14-20-24-21-16(2)7-6-8-17(21)22(25-20)26-11-4-5-12-26/h6-10,13,23H,4-5,11-12,14H2,1-3H3
• InChIKey: DBERQJWZYGVDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-methyl-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 2-methoxy-5-methyl-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzenesulfonamide
• Synonyms: 2-methoxy-5-methyl-N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Polarizability: 46.5733 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.655254
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.531338
• LogD (pH = 7.4): 4.537965
• Log P: 4.540277
• Molar Refractivity: 118.8071 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 3.96
• LOG S: -5.27