N-(3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}propyl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 491385
• Molecular Formular: C20H25N5O2S
• Molecular Mass: 399.5098
• Monoisotopic Mass: 399.17289607
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNc1nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc(NCCCNS(=O)(=O)c2ccc(cc2)C)c2c(n1)cccc2
• InChI: InChI=1S/C20H25N5O2S/c1-15-7-9-16(10-8-15)28(26,27)23-14-4-13-22-20-17-5-2-3-6-18(17)24-19(25-20)11-12-21/h2-3,5-10,23H,4,11-14,21H2,1H3,(H,22,24,25)
• InChIKey: JSIPSEBINGJZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}propyl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}propyl)-4-methylbenzenesulfonamide
• Synonyms: N-(3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}propyl)-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4470825
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.46960086
• LogD (pH = 7.4): 0.6827586
• Log P: 2.4515305
• Molar Refractivity: 113.0415 cm^3
• Polarizability: 44.469887 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.98
• LOG S: -3.65
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 8