1-(3-methoxyphenoxy)-3-({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)propan-2-ol

• ChemBase ID: 423951
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: c1(nc2n(c1CNCC(COc1cc(OC)ccc1)O)cccc2)C(=O)N1CCCC1
• Canonical SMILES: COc1cccc(c1)OCC(CNCc1c(nc2n1cccc2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C23H28N4O4/c1-30-18-7-6-8-19(13-18)31-16-17(28)14-24-15-20-22(23(29)26-10-4-5-11-26)25-21-9-2-3-12-27(20)21/h2-3,6-9,12-13,17,24,28H,4-5,10-11,14-16H2,1H3
• InChIKey: GZTWBAOFTVFQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenoxy)-3-({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)propan-2-ol
• IUPAC Traditional name: 1-(3-methoxyphenoxy)-3-({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)propan-2-ol
• Synonyms: 1-(3-methoxyphenoxy)-3-({[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.087366
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2049487
• LogD (pH = 7.4): 0.5252683
• Log P: 1.183583
• Molar Refractivity: 118.0806 cm^3
• Polarizability: 45.076477 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.25
• LOG S: -3.67
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 8