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

• ChemBase ID: 363981
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: n1c(noc1CCNc1nc(nc2c1cccc2)CCN)C(C)C
• Canonical SMILES: NCCc1nc(NCCc2onc(n2)C(C)C)c2c(n1)cccc2
• InChI: InChI=1S/C17H22N6O/c1-11(2)16-22-15(24-23-16)8-10-19-17-12-5-3-4-6-13(12)20-14(21-17)7-9-18/h3-6,11H,7-10,18H2,1-2H3,(H,19,20,21)
• InChIKey: CYYBEEPQHKGYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.13744868
• LogD (pH = 7.4): 1.0128201
• Log P: 3.0130026
• Molar Refractivity: 95.0722 cm^3
• Polarizability: 36.063805 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: 1.59
• LOG S: -1.93
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 7