N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 529840
• Molecular Formular: C16H15N5O
• Molecular Mass: 293.3232
• Monoisotopic Mass: 293.12766013
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNc1nc2[nH]ccc2cc1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H15N5O/c1-22-11-3-4-12-13(8-11)20-15(19-12)9-18-14-5-2-10-6-7-17-16(10)21-14/h2-8H,9H2,1H3,(H,19,20)(H2,17,18,21)
• InChIKey: FSVMGFWHBCHWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.416891
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3847936
• LogD (pH = 7.4): 2.1927202
• Log P: 2.2152596
• Molar Refractivity: 84.7608 cm^3
• Polarizability: 33.391426 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.74
• LOG S: -4.79
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 4