2-(4-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}quinazolin-2-yl)ethan-1-amine

• ChemBase ID: 349311
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(N2CC(c3nc(no3)CC(C)C)CCC2)nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc2ccccc2c(n1)N1CCCC(C1)c1onc(n1)CC(C)C
• InChI: InChI=1S/C21H28N6O/c1-14(2)12-19-25-21(28-26-19)15-6-5-11-27(13-15)20-16-7-3-4-8-17(16)23-18(24-20)9-10-22/h3-4,7-8,14-15H,5-6,9-13,22H2,1-2H3
• InChIKey: GVVZIYYIMZPRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1926084
• LogD (pH = 7.4): 2.340043
• Log P: 4.3392835
• Molar Refractivity: 111.326 cm^3
• Polarizability: 42.703087 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.87
• LOG S: -3.42
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 6