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

• ChemBase ID: 765855
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: c1(nc(cc(=O)[nH]1)C1CCC1)c1c(CN(C2CCCCCC2)C)cccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccccc1CN(C1CCCCCC1)C)C1CCC1
• InChI: InChI=1S/C23H31N3O/c1-26(19-12-4-2-3-5-13-19)16-18-9-6-7-14-20(18)23-24-21(15-22(27)25-23)17-10-8-11-17/h6-7,9,14-15,17,19H,2-5,8,10-13,16H2,1H3,(H,24,25,27)
• InChIKey: OEWYYZFVFKPDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.893029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1724468
• LogD (pH = 7.4): 2.2794843
• Log P: 3.5153117
• Molar Refractivity: 111.7916 cm^3
• Polarizability: 42.66868 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.43
• LOG S: -5.65
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5