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

• ChemBase ID: 664467
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: n1c(onc1c1ccncc1)C(Nc1nc(nc2c1cccc2)CCN)C
• Canonical SMILES: NCCc1nc(NC(c2onc(n2)c2ccncc2)C)c2c(n1)cccc2
• InChI: InChI=1S/C19H19N7O/c1-12(19-25-17(26-27-19)13-7-10-21-11-8-13)22-18-14-4-2-3-5-15(14)23-16(24-18)6-9-20/h2-5,7-8,10-12H,6,9,20H2,1H3,(H,22,23,24)
• InChIKey: BTCUXHRVXRXREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.724092
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.37746987
• LogD (pH = 7.4): 0.7710041
• Log P: 2.770659
• Molar Refractivity: 114.2951 cm^3
• Polarizability: 40.085213 Å^3
• Polar Surface Area: 115.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.98
• LOG S: -1.66
• Polar Surface Area: 115.64 Å^2
• Rotatable Bonds: 6