2-(2-aminoethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]quinazolin-4-amine

• ChemBase ID: 538771
• Molecular Formular: C17H27N5
• Molecular Mass: 301.42978
• Monoisotopic Mass: 301.22664589
• SMILES: c1(nc(nc2c1cccc2)CCN)NCC(CN(C)C)(C)C
• Canonical SMILES: NCCc1nc(NCC(CN(C)C)(C)C)c2c(n1)cccc2
• InChI: InChI=1S/C17H27N5/c1-17(2,12-22(3)4)11-19-16-13-7-5-6-8-14(13)20-15(21-16)9-10-18/h5-8H,9-12,18H2,1-4H3,(H,19,20,21)
• InChIKey: CORJNXUEEHOWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]quinazolin-4-amine
• Synonyms: N'-[2-(2-aminoethyl)quinazolin-4-yl]-N,N,2,2-tetramethylpropane-1,3-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.83043
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.110832
• LogD (pH = 7.4): -1.5163149
• Log P: 2.4972017
• Molar Refractivity: 93.6351 cm^3
• Polarizability: 36.789314 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -2.53
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 7