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

• ChemBase ID: 386452
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN(CC2OCCC2)C)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(CC1CCCO1)C
• InChI: InChI=1S/C21H29N3O2/c1-3-4-6-18-13-20(25)23-21(22-18)17-10-8-16(9-11-17)14-24(2)15-19-7-5-12-26-19/h8-11,13,19H,3-7,12,14-15H2,1-2H3,(H,22,23,25)
• InChIKey: AUOYNBFYUKMGTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1652975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47791305
• LogD (pH = 7.4): 2.228094
• Log P: 2.9883525
• Molar Refractivity: 106.3627 cm^3
• Polarizability: 40.390884 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -4.7
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8