5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 547621
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)c(=O)[nH]cnc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1cnc[nH]c1=O)C
• InChI: InChI=1S/C20H25FN4O2/c1-14(2)18-12-25(20(27)17-10-22-13-23-19(17)26)9-3-8-24(18)11-15-4-6-16(21)7-5-15/h4-7,10,13-14,18H,3,8-9,11-12H2,1-2H3,(H,22,23,26)
• InChIKey: KCELSYRFYDSWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-3H-pyrimidin-4-one
• Synonyms: 5-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.20631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9420266
• LogD (pH = 7.4): 0.8247594
• Log P: 1.4796289
• Molar Refractivity: 101.708 cm^3
• Polarizability: 38.7572 Å^3
• Polar Surface Area: 65.01 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: 0.91
• LOG S: -2.69
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4