6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]quinoxaline

• ChemBase ID: 684294
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)c1cc2nccnc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H21N5O/c1-15-14-21-6-5-19(15)24-9-2-10-25(12-11-24)20(26)16-3-4-17-18(13-16)23-8-7-22-17/h3-8,13-14H,2,9-12H2,1H3
• InChIKey: ROIQHQJJJJWBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]quinoxaline
• IUPAC Traditional name: 6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]quinoxaline
• Synonyms: 6-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.70653605
• LogD (pH = 7.4): 0.76675195
• Log P: 1.6910193
• Molar Refractivity: 100.6205 cm^3
• Polarizability: 38.968086 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.69
• LOG S: -2.32
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2