5-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 332965
• Molecular Formular: C19H23FN4O3
• Molecular Mass: 374.4093232
• Monoisotopic Mass: 374.17541884
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN4O3/c1-13-15(18(26)22-19(27)21-13)11-17(25)24-8-4-7-23(9-10-24)12-14-5-2-3-6-16(14)20/h2-3,5-6H,4,7-12H2,1H3,(H2,21,22,26,27)
• InChIKey: FODPNXJMMVKPKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.938594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4332865
• LogD (pH = 7.4): 0.06254027
• Log P: 0.281323
• Molar Refractivity: 99.772 cm^3
• Polarizability: 37.444614 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -3.45
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4