2-{[(dimethylsulfamoyl)amino]methyl}-N-(3-phenylpropyl)quinazolin-4-amine

• ChemBase ID: 827365
• Molecular Formular: C20H25N5O2S
• Molecular Mass: 399.5098
• Monoisotopic Mass: 399.17289607
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2)C
• InChI: InChI=1S/C20H25N5O2S/c1-25(2)28(26,27)22-15-19-23-18-13-7-6-12-17(18)20(24-19)21-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13,22H,8,11,14-15H2,1-2H3,(H,21,23,24)
• InChIKey: FZRNPXZQRNOUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(dimethylsulfamoyl)amino]methyl}-N-(3-phenylpropyl)quinazolin-4-amine
• IUPAC Traditional name: 2-{[(dimethylsulfamoyl)amino]methyl}-N-(3-phenylpropyl)quinazolin-4-amine
• Synonyms: N,N-dimethyl-N'-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.022572
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.089881
• LogD (pH = 7.4): 3.0995295
• Log P: 3.1006217
• Molar Refractivity: 112.8734 cm^3
• Polarizability: 44.587307 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.93
• LOG S: -6.32
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7