2-{[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol

• ChemBase ID: 484318
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: c12c(n[nH]c2ccc(c2c3c(nc(c2)NCCO)[nH]cc3)c1)N
• Canonical SMILES: OCCNc1cc(c2ccc3c(c2)c(N)n[nH]3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H16N6O/c17-15-12-7-9(1-2-13(12)21-22-15)11-8-14(18-5-6-23)20-16-10(11)3-4-19-16/h1-4,7-8,23H,5-6H2,(H3,17,21,22)(H2,18,19,20)
• InChIKey: SOMOBOVJCQONCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol
• Synonyms: 2-{[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.747845
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 0.7052601
• LogD (pH = 7.4): 1.3157016
• Log P: 1.3347499
• Molar Refractivity: 91.905 cm^3
• Polarizability: 35.836433 Å^3
• Polar Surface Area: 115.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 5
• Log P: 1.3
• LOG S: -3.67
• Polar Surface Area: 115.64 Å^2
• Rotatable Bonds: 4