2-[3-(morpholin-4-ylmethyl)phenyl]-6-(phenoxymethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 646527
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1([nH]c(=O)cc(n1)COc1ccccc1)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O=c1cc(COc2ccccc2)nc([nH]1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H23N3O3/c26-21-14-19(16-28-20-7-2-1-3-8-20)23-22(24-21)18-6-4-5-17(13-18)15-25-9-11-27-12-10-25/h1-8,13-14H,9-12,15-16H2,(H,23,24,26)
• InChIKey: SEOUZBQFICMWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(morpholin-4-ylmethyl)phenyl]-6-(phenoxymethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[3-(morpholin-4-ylmethyl)phenyl]-6-(phenoxymethyl)-3H-pyrimidin-4-one
• Synonyms: 2-[3-(4-morpholinylmethyl)phenyl]-6-(phenoxymethyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.055621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4138606
• LogD (pH = 7.4): 2.4832788
• Log P: 2.557301
• Molar Refractivity: 109.2601 cm^3
• Polarizability: 41.451878 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -3.87
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6