1-(2-methylphenyl)-4-(pyrazine-2-carbonyl)-1,4-diazepane

• ChemBase ID: 695180
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)c1nccnc1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C17H20N4O/c1-14-5-2-3-6-16(14)20-9-4-10-21(12-11-20)17(22)15-13-18-7-8-19-15/h2-3,5-8,13H,4,9-12H2,1H3
• InChIKey: CMHRMEPBLPIBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-(pyrazine-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylphenyl)-4-(pyrazine-2-carbonyl)-1,4-diazepane
• Synonyms: 1-(2-methylphenyl)-4-(2-pyrazinylcarbonyl)-1,4-diazepane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 0.99
• LOG S: -2.21
• Polar Surface Area: 49.33 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4066883
• LogD (pH = 7.4): 1.5315163
• Log P: 1.5333647
• Molar Refractivity: 86.6992 cm^3
• Polarizability: 32.35366 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2