(5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 532147
• Molecular Formular: C16H14N4O
• Molecular Mass: 278.30856
• Monoisotopic Mass: 278.11676109
• SMILES: c12c(ccn1C)c(c1cc3nc([nH]c3cc1)CO)ccn2
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)c1ccnc2c1ccn2C
• InChI: InChI=1S/C16H14N4O/c1-20-7-5-12-11(4-6-17-16(12)20)10-2-3-13-14(8-10)19-15(9-21)18-13/h2-8,21H,9H2,1H3,(H,18,19)
• InChIKey: QZDDAAQFMUXSRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-1H-1,3-benzodiazol-2-yl)methanol
• Synonyms: [5-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazol-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6044638
• LogD (pH = 7.4): 1.6836143
• Log P: 1.6847737
• Molar Refractivity: 80.0265 cm^3
• Polarizability: 33.542145 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -4.5
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2