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

• ChemBase ID: 316671
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1cc(CN(C2CCCCC2)C)ccc1
• Canonical SMILES: CN(C1CCCCC1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-27(20-10-3-2-4-11-20)16-17-7-5-8-18(13-17)23-25-21(14-22(28)26-23)19-9-6-12-24-15-19/h5-9,12-15,20H,2-4,10-11,16H2,1H3,(H,25,26,28)
• InChIKey: LCLHDQHACNCOLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.886865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24869202
• LogD (pH = 7.4): 0.932369
• Log P: 2.1658025
• Molar Refractivity: 113.1033 cm^3
• Polarizability: 42.946846 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -4.84
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5