2-ethoxy-4-{5-[(4-methyl-1H-imidazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol

• ChemBase ID: 621502
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(c(cc1)O)OCC)Cc1c(nc[nH]1)C
• Canonical SMILES: CCOc1cc(ccc1O)C1N(CCc2c1nc[nH]2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H23N5O2/c1-3-26-17-8-13(4-5-16(17)25)19-18-14(21-11-23-18)6-7-24(19)9-15-12(2)20-10-22-15/h4-5,8,10-11,19,25H,3,6-7,9H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: VYLHUKKXJNJUAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-{5-[(4-methyl-1H-imidazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• IUPAC Traditional name: 2-ethoxy-4-{5-[(5-methyl-3H-imidazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• Synonyms: 2-ethoxy-4-{5-[(4-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.905354
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.45319286
• LogD (pH = 7.4): 1.0019932
• Log P: 1.0982078
• Molar Refractivity: 99.9178 cm^3
• Polarizability: 37.95447 Å^3
• Polar Surface Area: 90.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.02
• LOG S: -2.1
• Polar Surface Area: 90.06 Å^2
• Rotatable Bonds: 5