2-(1,4-diazepane-1-carbonyl)-6-(4-fluorophenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase ID: 402541
• Molecular Formular: C19H20FN5O2
• Molecular Mass: 369.3928032
• Monoisotopic Mass: 369.16010313
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)F)c1)C(=O)N1CCCNCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)N1CCNCCC1
• InChI: InChI=1S/C19H20FN5O2/c1-23-16(13-3-5-14(20)6-4-13)12-25-11-15(22-17(25)19(23)27)18(26)24-9-2-7-21-8-10-24/h3-6,11-12,21H,2,7-10H2,1H3
• InChIKey: XSSDWRMCPFBNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-diazepane-1-carbonyl)-6-(4-fluorophenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC Traditional name: 2-(1,4-diazepane-1-carbonyl)-6-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyrazin-8-one
• Synonyms: 2-(1,4-diazepan-1-ylcarbonyl)-6-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2896743
• LogD (pH = 7.4): -0.65677434
• Log P: 0.5892097
• Molar Refractivity: 99.6872 cm^3
• Polarizability: 36.839294 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.04
• LOG S: -3.24
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 2