1-(3-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 322461
• Molecular Formular: C19H23FN4O3
• Molecular Mass: 374.4093232
• Monoisotopic Mass: 374.17541884
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN4O3/c20-16-5-2-1-4-15(16)14-22-8-3-9-23(13-12-22)18(26)7-11-24-10-6-17(25)21-19(24)27/h1-2,4-6,10H,3,7-9,11-14H2,(H,21,25,27)
• InChIKey: FRAZCBFBSZYCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(3-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.763176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1879263
• LogD (pH = 7.4): 0.29009953
• Log P: 0.498045
• Molar Refractivity: 99.0101 cm^3
• Polarizability: 37.444614 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -2.31
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 5