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

• ChemBase ID: 523314
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN(CCCN(C)C)C)cc1
• Canonical SMILES: CN(CCCN(Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C22H27N5O/c1-26(2)13-4-14-27(3)16-17-5-7-19(8-6-17)22-24-20(15-21(28)25-22)18-9-11-23-12-10-18/h5-12,15H,4,13-14,16H2,1-3H3,(H,24,25,28)
• InChIKey: CVFGIABJKYGAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.962348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6891956
• LogD (pH = 7.4): -1.0667076
• Log P: 0.40767744
• Molar Refractivity: 114.9736 cm^3
• Polarizability: 43.359974 Å^3
• Polar Surface Area: 60.83 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: 2.09
• LOG S: -3.74
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 8