3-[1-(6-aminopyridin-3-yl)-1H-1,3-benzodiazol-2-yl]propan-1-ol

• ChemBase ID: 715979
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: c1(n(c2c(n1)cccc2)c1cnc(N)cc1)CCCO
• Canonical SMILES: OCCCc1nc2c(n1c1ccc(nc1)N)cccc2
• InChI: InChI=1S/C15H16N4O/c16-14-8-7-11(10-17-14)19-13-5-2-1-4-12(13)18-15(19)6-3-9-20/h1-2,4-5,7-8,10,20H,3,6,9H2,(H2,16,17)
• InChIKey: JRRIJGMXDTUEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(6-aminopyridin-3-yl)-1H-1,3-benzodiazol-2-yl]propan-1-ol
• IUPAC Traditional name: 3-[1-(6-aminopyridin-3-yl)-1,3-benzodiazol-2-yl]propan-1-ol
• Synonyms: 3-[1-(6-aminopyridin-3-yl)-1H-benzimidazol-2-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.958153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27738023
• LogD (pH = 7.4): 1.4616054
• Log P: 1.5204883
• Molar Refractivity: 88.4164 cm^3
• Polarizability: 31.246658 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.16
• LOG S: -2.14
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 4