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

• ChemBase ID: 741619
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN(CCCOC)C)cc1
• Canonical SMILES: COCCCN(Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1cccnc1)C
• InChI: InChI=1S/C21H24N4O2/c1-25(11-4-12-27-2)15-16-6-8-17(9-7-16)21-23-19(13-20(26)24-21)18-5-3-10-22-14-18/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H,23,24,26)
• InChIKey: JHARIGGKNWRMFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.334381
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8253692
• LogD (pH = 7.4): -0.23959713
• Log P: 0.8454841
• Molar Refractivity: 107.998 cm^3
• Polarizability: 40.671135 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -3.38
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8