4-hydroxy-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase ID: 784043
• Molecular Formular: C20H17N5O3
• Molecular Mass: 375.38068
• Monoisotopic Mass: 375.13313943
• SMILES: n12c(ncc1CNC(=O)c1c(nc(nc1)COc1ccccc1)O)cccc2
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C20H17N5O3/c26-19(23-11-14-10-22-18-8-4-5-9-25(14)18)16-12-21-17(24-20(16)27)13-28-15-6-2-1-3-7-15/h1-10,12H,11,13H2,(H,23,26)(H,21,24,27)
• InChIKey: PVELBTMTCPCTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(phenoxymethyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-2-(phenoxymethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.56889
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9524733
• LogD (pH = 7.4): 2.595817
• Log P: 2.6228037
• Molar Refractivity: 103.9468 cm^3
• Polarizability: 38.507824 Å^3
• Polar Surface Area: 101.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.25
• LOG S: -3.86
• Polar Surface Area: 101.64 Å^2
• Rotatable Bonds: 6