2-(2-{[cycloheptyl(ethyl)amino]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 592479
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: c1([nH]c(=O)c(c(n1)C)C)c1c(CN(C2CCCCCC2)CC)cccc1
• Canonical SMILES: CCN(C1CCCCCC1)Cc1ccccc1c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C22H31N3O/c1-4-25(19-12-7-5-6-8-13-19)15-18-11-9-10-14-20(18)21-23-17(3)16(2)22(26)24-21/h9-11,14,19H,4-8,12-13,15H2,1-3H3,(H,23,24,26)
• InChIKey: LDTZJRKAYMOVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[cycloheptyl(ethyl)amino]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(2-{[cycloheptyl(ethyl)amino]methyl}phenyl)-5,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 2-(2-{[cycloheptyl(ethyl)amino]methyl}phenyl)-5,6-dimethylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.873957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0353029
• LogD (pH = 7.4): 2.016138
• Log P: 3.4700873
• Molar Refractivity: 109.1029 cm^3
• Polarizability: 41.55908 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: 4.41
• LOG S: -5.54
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5