2-(2-aminoethyl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}quinazolin-4-amine

• ChemBase ID: 640602
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: n1c(onc1CC(C)C)C(Nc1nc(nc2c1cccc2)CCN)C
• Canonical SMILES: NCCc1nc(NC(c2onc(n2)CC(C)C)C)c2c(n1)cccc2
• InChI: InChI=1S/C18H24N6O/c1-11(2)10-16-23-18(25-24-16)12(3)20-17-13-6-4-5-7-14(13)21-15(22-17)8-9-19/h4-7,11-12H,8-10,19H2,1-3H3,(H,20,21,22)
• InChIKey: XGNKTWLFJITFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.724604
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.39064524
• LogD (pH = 7.4): 1.5385784
• Log P: 3.5382266
• Molar Refractivity: 99.4418 cm^3
• Polarizability: 37.983513 Å^3
• Polar Surface Area: 102.75 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: 2.01
• LOG S: -2.39
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 7