5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazin-2-amine

• ChemBase ID: 373121
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(nc1)N)NCCOC
• Canonical SMILES: COCCNc1cc(c2cnc(cn2)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H16N6O/c1-21-5-4-16-13-6-10(9-2-3-17-14(9)20-13)11-7-19-12(15)8-18-11/h2-3,6-8H,4-5H2,1H3,(H2,15,19)(H2,16,17,20)
• InChIKey: LUKGYWACAODAPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazin-2-amine
• IUPAC Traditional name: 5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazin-2-amine
• Synonyms: 4-(5-aminopyrazin-2-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.822324
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.46208262
• LogD (pH = 7.4): 0.60316676
• Log P: 0.60532
• Molar Refractivity: 81.9553 cm^3
• Polarizability: 31.628222 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.15
• LOG S: -2.26
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5