2-(2-aminoethyl)-N-{2-[ethyl(methyl)amino]butyl}quinazolin-4-amine

• ChemBase ID: 504539
• Molecular Formular: C17H27N5
• Molecular Mass: 301.42978
• Monoisotopic Mass: 301.22664589
• SMILES: c1(nc(nc2c1cccc2)CCN)NCC(N(CC)C)CC
• Canonical SMILES: NCCc1nc(NCC(N(CC)C)CC)c2c(n1)cccc2
• InChI: InChI=1S/C17H27N5/c1-4-13(22(3)5-2)12-19-17-14-8-6-7-9-15(14)20-16(21-17)10-11-18/h6-9,13H,4-5,10-12,18H2,1-3H3,(H,19,20,21)
• InChIKey: SUXNFYWJZBRZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-{2-[ethyl(methyl)amino]butyl}quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-{2-[ethyl(methyl)amino]butyl}quinazolin-4-amine
• Synonyms: N~1~-[2-(2-aminoethyl)quinazolin-4-yl]-N~2~-ethyl-N~2~-methylbutane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.624268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.984842
• LogD (pH = 7.4): -1.4813389
• Log P: 2.661336
• Molar Refractivity: 93.7018 cm^3
• Polarizability: 36.789303 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -2.74
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 8