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

• ChemBase ID: 757569
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN(C2CCCCC2)C)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN(C1CCCCC1)C
• InChI: InChI=1S/C21H29N3O/c1-3-9-17-14-20(25)23-21(22-17)19-13-8-7-10-16(19)15-24(2)18-11-5-4-6-12-18/h7-8,10,13-14,18H,3-6,9,11-12,15H2,1-2H3,(H,22,23,25)
• InChIKey: WACNOVWHVQDUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.879034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8414948
• LogD (pH = 7.4): 2.0160475
• Log P: 3.2454305
• Molar Refractivity: 104.5212 cm^3
• Polarizability: 39.713985 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: 3.93
• LOG S: -5.03
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6