6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 585311
• Molecular Formular: C16H17FN4O3
• Molecular Mass: 332.3295832
• Monoisotopic Mass: 332.12846864
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H17FN4O3/c17-11-2-4-12(5-3-11)20-6-1-7-21(9-8-20)15(23)13-10-14(22)19-16(24)18-13/h2-5,10H,1,6-9H2,(H2,18,19,22,24)
• InChIKey: NZAGOLZVWRJADW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32974997
• LogD (pH = 7.4): 0.3370954
• Log P: 0.3536465
• Molar Refractivity: 86.5206 cm^3
• Polarizability: 31.600111 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.14
• LOG S: -3.05
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 2