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

• ChemBase ID: 540468
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)O)c1cc(CN2CCCCCC2)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCCCCC1
• InChI: InChI=1S/C23H25N3O2/c27-20-10-8-18(9-11-20)21-15-22(28)25-23(24-21)19-7-5-6-17(14-19)16-26-12-3-1-2-4-13-26/h5-11,14-15,27H,1-4,12-13,16H2,(H,24,25,28)
• InChIKey: LOILMPQBUOFBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.613857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28308895
• LogD (pH = 7.4): 1.7492585
• Log P: 2.6932592
• Molar Refractivity: 112.9699 cm^3
• Polarizability: 42.599926 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.05
• LOG S: -4.82
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4