2-[4-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)phenyl]-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 610604
• Molecular Formular: C24H22N4O2
• Molecular Mass: 398.45708
• Monoisotopic Mass: 398.17427596
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN(Cc2cc(O)ccc2)C)cc1
• Canonical SMILES: CN(Cc1cccc(c1)O)Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1cccnc1
• InChI: InChI=1S/C24H22N4O2/c1-28(16-18-4-2-6-21(29)12-18)15-17-7-9-19(10-8-17)24-26-22(13-23(30)27-24)20-5-3-11-25-14-20/h2-14,29H,15-16H2,1H3,(H,26,27,30)
• InChIKey: SPSKCRXUZNFFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)phenyl]-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[4-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)phenyl]-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• Synonyms: 2-(4-{[(3-hydroxybenzyl)(methyl)amino]methyl}phenyl)-6-pyridin-3-ylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.935481
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2904581
• LogD (pH = 7.4): 2.0461957
• Log P: 2.415341
• Molar Refractivity: 118.6826 cm^3
• Polarizability: 44.656734 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.47
• LOG S: -3.64
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6