6-(2-chlorophenyl)-2-(4-{[(2-hydroxyethyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 705638
• Molecular Formular: C20H20ClN3O2
• Molecular Mass: 369.8447
• Monoisotopic Mass: 369.12440458
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN(CCO)C)cc1)c1c(Cl)cccc1
• Canonical SMILES: OCCN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccccc1Cl)C
• InChI: InChI=1S/C20H20ClN3O2/c1-24(10-11-25)13-14-6-8-15(9-7-14)20-22-18(12-19(26)23-20)16-4-2-3-5-17(16)21/h2-9,12,25H,10-11,13H2,1H3,(H,22,23,26)
• InChIKey: AUNKHLFZLNRUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.972642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37885123
• LogD (pH = 7.4): 1.3576723
• Log P: 2.042551
• Molar Refractivity: 105.3431 cm^3
• Polarizability: 39.68515 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -4.21
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6