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

• ChemBase ID: 666206
• Molecular Formular: C21H23ClN4O2S
• Molecular Mass: 430.95092
• Monoisotopic Mass: 430.12302468
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)ccc(c2)Cl)N1CCCC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)NCc1nc2ccc(cc2c(n1)N1CCCC1)Cl
• InChI: InChI=1S/C21H23ClN4O2S/c1-2-15-5-8-17(9-6-15)29(27,28)23-14-20-24-19-10-7-16(22)13-18(19)21(25-20)26-11-3-4-12-26/h5-10,13,23H,2-4,11-12,14H2,1H3
• InChIKey: UVAJXHYINBWYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.360869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.2199855
• LogD (pH = 7.4): 5.220535
• Log P: 5.2209816
• Molar Refractivity: 116.7085 cm^3
• Polarizability: 45.995426 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.92
• LOG S: -6.42
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4