6-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 859603
• Molecular Formular: C20H25FN4O3
• Molecular Mass: 388.4359032
• Monoisotopic Mass: 388.1910689
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H25FN4O3/c1-13(2)17-12-25(19(27)16-10-18(26)23-20(28)22-16)9-3-8-24(17)11-14-4-6-15(21)7-5-14/h4-7,10,13,17H,3,8-9,11-12H2,1-2H3,(H2,22,23,26,28)
• InChIKey: GJEVFPAYSBOGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9074335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1539116
• LogD (pH = 7.4): 0.6046615
• Log P: 1.0308843
• Molar Refractivity: 104.0491 cm^3
• Polarizability: 39.27579 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: 1.58
• LOG S: -3.38
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4