5-fluoro-2-{2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]phenyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 426169
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: c1([nH]c(=O)c(c(n1)C)F)c1c(CN2Cc3c(cc(cc3)OC)CC2)cccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)Cc1ccccc1c1nc(C)c(c(=O)[nH]1)F
• InChI: InChI=1S/C22H22FN3O2/c1-14-20(23)22(27)25-21(24-14)19-6-4-3-5-17(19)13-26-10-9-15-11-18(28-2)8-7-16(15)12-26/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,25,27)
• InChIKey: UYEBDCFMFSOGNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]phenyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-fluoro-2-{2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl}-6-methyl-3H-pyrimidin-4-one
• Synonyms: 5-fluoro-2-{2-[(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]phenyl}-6-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1567125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1548247
• LogD (pH = 7.4): 2.569271
• Log P: 2.5725517
• Molar Refractivity: 108.9703 cm^3
• Polarizability: 40.371105 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.56
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4