2-{5-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 553861
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: n1(c(ncc1)c1nc(ccc1)C)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)n1ccnc1c1cccc(n1)C
• InChI: InChI=1S/C18H17N5O/c1-13-3-2-4-15(21-13)18-19-7-8-23(18)14-5-6-17-16(11-14)20-12-22(17)9-10-24/h2-8,11-12,24H,9-10H2,1H3
• InChIKey: ITZUOIKJQRCRPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[2-(6-methylpyridin-2-yl)imidazol-1-yl]-1,3-benzodiazol-1-yl}ethanol
• Synonyms: 2-{5-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]-1H-benzimidazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5951538
• LogD (pH = 7.4): 1.8748624
• Log P: 1.8805609
• Molar Refractivity: 111.2701 cm^3
• Polarizability: 37.127064 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -3.76
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 4