6-butyl-2-{4-[(3-hydroxyazetidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 862504
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CC(C2)O)cc1
• Canonical SMILES: CCCCc1nc([nH]c(=O)c1)c1ccc(cc1)CN1CC(C1)O
• InChI: InChI=1S/C18H23N3O2/c1-2-3-4-15-9-17(23)20-18(19-15)14-7-5-13(6-8-14)10-21-11-16(22)12-21/h5-9,16,22H,2-4,10-12H2,1H3,(H,19,20,23)
• InChIKey: JQNOOJYCEHIBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-2-{4-[(3-hydroxyazetidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-butyl-2-{4-[(3-hydroxyazetidin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• Synonyms: 6-butyl-2-{4-[(3-hydroxyazetidin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.073577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9089348
• LogD (pH = 7.4): 2.0173767
• Log P: 2.0983598
• Molar Refractivity: 92.1015 cm^3
• Polarizability: 34.789993 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -3.52
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6