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

• ChemBase ID: 554091
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: c12nc(cc(c1cc[nH]2)c1nc2[nH]cnc2cc1)NCCOC
• Canonical SMILES: COCCNc1cc(c2ccc3c(n2)[nH]cn3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H16N6O/c1-23-7-6-17-14-8-11(10-4-5-18-15(10)22-14)12-2-3-13-16(21-12)20-9-19-13/h2-5,8-9H,6-7H2,1H3,(H2,17,18,22)(H,19,20,21)
• InChIKey: CRRXYWFVPARNFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.863379
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.547111
• LogD (pH = 7.4): 1.7086086
• Log P: 1.711181
• Molar Refractivity: 87.9614 cm^3
• Polarizability: 35.058025 Å^3
• Polar Surface Area: 91.51 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: 0.94
• LOG S: -3.36
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 5