N-{2-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]ethyl}-3-methylpyridin-4-amine

• ChemBase ID: 703210
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: c1(c2n(ccn2)CCNc2c(cncc2)C)c2c(non2)ccc1
• Canonical SMILES: Cc1cnccc1NCCn1ccnc1c1cccc2c1non2
• InChI: InChI=1S/C17H16N6O/c1-12-11-18-6-5-14(12)19-7-9-23-10-8-20-17(23)13-3-2-4-15-16(13)22-24-21-15/h2-6,8,10-11H,7,9H2,1H3,(H,18,19)
• InChIKey: XGYFOUSHVNCTMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]ethyl}-3-methylpyridin-4-amine
• IUPAC Traditional name: N-{2-[2-(2,1,3-benzoxadiazol-4-yl)imidazol-1-yl]ethyl}-3-methylpyridin-4-amine
• Synonyms: N-{2-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]ethyl}-3-methylpyridin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6597683
• LogD (pH = 7.4): 1.0828034
• Log P: 2.0234928
• Molar Refractivity: 102.255 cm^3
• Polarizability: 35.261955 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -3.5
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5