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

• ChemBase ID: 324288
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(nc1)N)C)NCCOC
• Canonical SMILES: COCCNc1cc(c2cnc(c(c2)C)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H19N5O/c1-10-7-11(9-20-15(10)17)13-8-14(18-5-6-22-2)21-16-12(13)3-4-19-16/h3-4,7-9H,5-6H2,1-2H3,(H2,17,20)(H2,18,19,21)
• InChIKey: IRRGWRUNMSIJIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.028476
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.567483
• LogD (pH = 7.4): 1.8557023
• Log P: 1.9505634
• Molar Refractivity: 89.5254 cm^3
• Polarizability: 34.295017 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.93
• LOG S: -3.02
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5