2-[2-(azepan-1-ylmethyl)phenyl]-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 490979
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN2CCCCCC2)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCCCC1
• InChI: InChI=1S/C20H27N3O/c1-2-9-17-14-19(24)22-20(21-17)18-11-6-5-10-16(18)15-23-12-7-3-4-8-13-23/h5-6,10-11,14H,2-4,7-9,12-13,15H2,1H3,(H,21,22,24)
• InChIKey: AISLXYCIHSHGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(azepan-1-ylmethyl)phenyl]-6-propyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[2-(azepan-1-ylmethyl)phenyl]-6-propyl-3H-pyrimidin-4-one
• Synonyms: 2-[2-(azepan-1-ylmethyl)phenyl]-6-propylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.875115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39683688
• LogD (pH = 7.4): 1.7570386
• Log P: 2.9715579
• Molar Refractivity: 100.25 cm^3
• Polarizability: 37.86906 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: 3.65
• LOG S: -4.69
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5