2-[3-(1,4-oxazepan-4-ylmethyl)phenyl]-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 865493
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1cc(CN2CCCOCC2)ccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1ccncc1)c1cccc(c1)CN1CCOCCC1
• InChI: InChI=1S/C21H22N4O2/c26-20-14-19(17-5-7-22-8-6-17)23-21(24-20)18-4-1-3-16(13-18)15-25-9-2-11-27-12-10-25/h1,3-8,13-14H,2,9-12,15H2,(H,23,24,26)
• InChIKey: CCUDGBLWIXTPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1,4-oxazepan-4-ylmethyl)phenyl]-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[3-(1,4-oxazepan-4-ylmethyl)phenyl]-6-(pyridin-4-yl)-3H-pyrimidin-4-one
• Synonyms: 2-[3-(1,4-oxazepan-4-ylmethyl)phenyl]-6-pyridin-4-ylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.083916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2978139
• LogD (pH = 7.4): 0.46451515
• Log P: 0.9259018
• Molar Refractivity: 106.029 cm^3
• Polarizability: 39.940186 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -2.94
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4