5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridin-2-amine

• ChemBase ID: 612101
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: n1c(onc1CNc1ncc(c2nc(no2)CC(C)C)cc1)C(C)C
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)NCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H22N6O2/c1-10(2)7-14-20-17(25-22-14)12-5-6-13(18-8-12)19-9-15-21-16(11(3)4)24-23-15/h5-6,8,10-11H,7,9H2,1-4H3,(H,18,19)
• InChIKey: QYYDIYXZGXMGLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• Synonyms: 5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.181997
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9922438
• LogD (pH = 7.4): 4.097058
• Log P: 4.0985813
• Molar Refractivity: 106.9085 cm^3
• Polarizability: 35.267685 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.47
• LOG S: -4.99
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 5