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

• ChemBase ID: 544988
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN(CCOC)C)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(CCOC)C
• InChI: InChI=1S/C19H27N3O2/c1-4-5-6-17-13-18(23)21-19(20-17)16-9-7-15(8-10-16)14-22(2)11-12-24-3/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,20,21,23)
• InChIKey: KGGMNPMHIMTXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1607685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.030936684
• LogD (pH = 7.4): 1.7841271
• Log P: 2.5277252
• Molar Refractivity: 99.1515 cm^3
• Polarizability: 37.435852 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -4.02
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 9