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

• ChemBase ID: 407850
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: n1c(onc1CCN(c1nc2[nH]ccc2cc1)C)C1CC1
• Canonical SMILES: CN(c1ccc2c(n1)[nH]cc2)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C15H17N5O/c1-20(13-5-4-10-6-8-16-14(10)18-13)9-7-12-17-15(21-19-12)11-2-3-11/h4-6,8,11H,2-3,7,9H2,1H3,(H,16,18)
• InChIKey: IOTCZWHDQYTRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.500623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5887256
• LogD (pH = 7.4): 3.1560957
• Log P: 3.171952
• Molar Refractivity: 80.961 cm^3
• Polarizability: 29.98008 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.04
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5