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

• ChemBase ID: 770507
• Molecular Formular: C11H13N7O
• Molecular Mass: 259.26722
• Monoisotopic Mass: 259.11815807
• SMILES: c1(c2c3c(nc(c2)NCCO)[nH]cc3)n(nnn1)C
• Canonical SMILES: OCCNc1cc(c2nnnn2C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C11H13N7O/c1-18-11(15-16-17-18)8-6-9(12-4-5-19)14-10-7(8)2-3-13-10/h2-3,6,19H,4-5H2,1H3,(H2,12,13,14)
• InChIKey: XEPBOYDXABEBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.587625
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.022567859
• LogD (pH = 7.4): 0.0028329939
• Log P: 0.003167221
• Molar Refractivity: 94.318 cm^3
• Polarizability: 26.539152 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.33
• LOG S: -2.68
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 4