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

• ChemBase ID: 516182
• Molecular Formular: C21H22ClN3O
• Molecular Mass: 367.87188
• Monoisotopic Mass: 367.14514002
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN(CCC)C)cc1)c1c(Cl)cccc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccccc1Cl)C
• InChI: InChI=1S/C21H22ClN3O/c1-3-12-25(2)14-15-8-10-16(11-9-15)21-23-19(13-20(26)24-21)17-6-4-5-7-18(17)22/h4-11,13H,3,12,14H2,1-2H3,(H,23,24,26)
• InChIKey: YHSUHYQWHTZNIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.596682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7728531
• LogD (pH = 7.4): 2.235246
• Log P: 3.2749941
• Molar Refractivity: 108.3234 cm^3
• Polarizability: 40.910206 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.28
• LOG S: -5.54
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6