N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 717613
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: n1c(onc1CCN(c1c2c(ncn1)[nH]cc2)C)C1CC1
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C14H16N6O/c1-20(13-10-4-6-15-12(10)16-8-17-13)7-5-11-18-14(21-19-11)9-2-3-9/h4,6,8-9H,2-3,5,7H2,1H3,(H,15,16,17)
• InChIKey: CMHQRXHJUXKVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.565943
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8441594
• LogD (pH = 7.4): 2.1890333
• Log P: 2.3919919
• Molar Refractivity: 79.7822 cm^3
• Polarizability: 29.1118 Å^3
• Polar Surface Area: 83.73 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: 1.25
• LOG S: -2.34
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 5