N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2,5-dimethoxybenzene-1-sulfonamide

• ChemBase ID: 837871
• Molecular Formular: C21H23ClN4O4S
• Molecular Mass: 462.94972
• Monoisotopic Mass: 462.11285392
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)NCc1nc(c2c(n1)ccc(c2)Cl)N1CCCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCc1nc2ccc(cc2c(n1)N1CCCC1)Cl)OC
• InChI: InChI=1S/C21H23ClN4O4S/c1-29-15-6-8-18(30-2)19(12-15)31(27,28)23-13-20-24-17-7-5-14(22)11-16(17)21(25-20)26-9-3-4-10-26/h5-8,11-12,23H,3-4,9-10,13H2,1-2H3
• InChIKey: IRYBVKOFKLHCHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2,5-dimethoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2,5-dimethoxybenzenesulfonamide
• Synonyms: N-{[6-chloro-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-2,5-dimethoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.408028
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.907728
• LogD (pH = 7.4): 3.9048789
• Log P: 3.908767
• Molar Refractivity: 119.9927 cm^3
• Polarizability: 47.458378 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.75
• LOG S: -4.84
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 4