4-chloro-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 409409
• Molecular Formular: C15H16ClN5O
• Molecular Mass: 317.77344
• Monoisotopic Mass: 317.10433784
• SMILES: n1c(onc1CNc1nc2c(c(c1)Cl)cc[nH]2)C1CCCC1
• Canonical SMILES: Clc1cc(NCc2noc(n2)C2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C15H16ClN5O/c16-11-7-12(19-14-10(11)5-6-17-14)18-8-13-20-15(22-21-13)9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H2,17,18,19)
• InChIKey: WDRNBEVEMJVLGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-chloro-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-chloro-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.414999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6706834
• LogD (pH = 7.4): 3.7390985
• Log P: 3.7400467
• Molar Refractivity: 86.0336 cm^3
• Polarizability: 31.97068 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.22
• LOG S: -4.27
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 4