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

• ChemBase ID: 622605
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C20H25FN4O2/c1-14(2)18-13-25(20(27)17-10-23-19(26)11-22-17)9-3-8-24(18)12-15-4-6-16(21)7-5-15/h4-7,10-11,14,18H,3,8-9,12-13H2,1-2H3,(H,23,26)
• InChIKey: IUULYRRSLQIXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7016535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23246258
• LogD (pH = 7.4): 1.9783728
• Log P: 2.480579
• Molar Refractivity: 101.6973 cm^3
• Polarizability: 38.630646 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.38
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4