4-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 778219
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c1(nc(c2c3c(nc(c2)N)[nH]cc3)cnc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1cncc(n1)c1cc(N)nc2c1cc[nH]2)N1CCOCC1
• InChI: InChI=1S/C16H16N6O2/c17-14-7-11(10-1-2-19-15(10)21-14)12-8-18-9-13(20-12)16(23)22-3-5-24-6-4-22/h1-2,7-9H,3-6H2,(H3,17,19,21)
• InChIKey: VJPXPIVVDFDCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-[6-(4-morpholinylcarbonyl)-2-pyrazinyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826844
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.05807119
• LogD (pH = 7.4): 0.048841797
• Log P: 0.050402146
• Molar Refractivity: 87.9788 cm^3
• Polarizability: 34.449093 Å^3
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.49
• LOG S: -2.46
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 2