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

• ChemBase ID: 485339
• Molecular Formular: C16H15N5O
• Molecular Mass: 293.3232
• Monoisotopic Mass: 293.12766013
• SMILES: n1c([nH]c2c1cc(c1c3c(nc(c1)N)[nH]cc3)cc2)C(O)C
• Canonical SMILES: Nc1cc(c2ccc3c(c2)nc([nH]3)C(O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H15N5O/c1-8(22)15-19-12-3-2-9(6-13(12)20-15)11-7-14(17)21-16-10(11)4-5-18-16/h2-8,22H,1H3,(H,19,20)(H3,17,18,21)
• InChIKey: BMWVPRNMKPJNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.017294
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.0163404
• LogD (pH = 7.4): 1.7676224
• Log P: 1.7953935
• Molar Refractivity: 84.6376 cm^3
• Polarizability: 34.732082 Å^3
• Polar Surface Area: 103.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.85
• LOG S: -4.03
• Polar Surface Area: 103.61 Å^2
• Rotatable Bonds: 2