5-fluoro-2-(3-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 465415
• Molecular Formular: C19H24FN3O3
• Molecular Mass: 361.4105632
• Monoisotopic Mass: 361.18016986
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1cc(CN2CC(OCC2)CCOC)ccc1
• Canonical SMILES: COCCC1OCCN(C1)Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)F
• InChI: InChI=1S/C19H24FN3O3/c1-13-17(20)19(24)22-18(21-13)15-5-3-4-14(10-15)11-23-7-9-26-16(12-23)6-8-25-2/h3-5,10,16H,6-9,11-12H2,1-2H3,(H,21,22,24)
• InChIKey: JFOVOSBSMVAGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(3-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-fluoro-2-(3-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}phenyl)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 5-fluoro-2-(3-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}phenyl)-6-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.475019
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.111474566
• LogD (pH = 7.4): 1.1428752
• Log P: 1.1431204
• Molar Refractivity: 99.2385 cm^3
• Polarizability: 37.1282 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: 1.45
• LOG S: -3.07
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6