6-ethyl-2-{3-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 355849
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1([nH]c(=O)cc(n1)CC)c1cc(CN(Cc2n3c(nc2)cccc3)C)ccc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C22H23N5O/c1-3-18-12-21(28)25-22(24-18)17-8-6-7-16(11-17)14-26(2)15-19-13-23-20-9-4-5-10-27(19)20/h4-13H,3,14-15H2,1-2H3,(H,24,25,28)
• InChIKey: VSPMIJOSCQSZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-{3-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-2-{3-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]phenyl}-3H-pyrimidin-4-one
• Synonyms: 6-ethyl-2-(3-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}phenyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.092185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12624522
• LogD (pH = 7.4): 1.9090061
• Log P: 2.2099814
• Molar Refractivity: 113.2745 cm^3
• Polarizability: 41.930077 Å^3
• Polar Surface Area: 62.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -4.06
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6