5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[3-(pyridin-2-yl)propyl]pyridin-2-amine

• ChemBase ID: 444987
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: n1c(noc1c1cnc(NCCCc2ncccc2)cc1)C1CC1
• Canonical SMILES: c1ccc(nc1)CCCNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C18H19N5O/c1-2-10-19-15(4-1)5-3-11-20-16-9-8-14(12-21-16)18-22-17(23-24-18)13-6-7-13/h1-2,4,8-10,12-13H,3,5-7,11H2,(H,20,21)
• InChIKey: UPKIMBWATOKFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[3-(pyridin-2-yl)propyl]pyridin-2-amine
• IUPAC Traditional name: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[3-(pyridin-2-yl)propyl]pyridin-2-amine
• Synonyms: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[3-(2-pyridinyl)propyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6851728
• LogD (pH = 7.4): 3.129499
• Log P: 3.1376612
• Molar Refractivity: 103.5376 cm^3
• Polarizability: 34.81701 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -5.45
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 7