1-(3-methylpyrazin-2-yl)-4-(oxolane-2-carbonyl)-1,4-diazepane

• ChemBase ID: 516159
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: C(=O)(N1CCN(c2nccnc2C)CCC1)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)N1CCCN(CC1)c1nccnc1C
• InChI: InChI=1S/C15H22N4O2/c1-12-14(17-6-5-16-12)18-7-3-8-19(10-9-18)15(20)13-4-2-11-21-13/h5-6,13H,2-4,7-11H2,1H3
• InChIKey: GWBLRAZUDSAJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyrazin-2-yl)-4-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-methylpyrazin-2-yl)-4-(oxolane-2-carbonyl)-1,4-diazepane
• Synonyms: 1-(3-methyl-2-pyrazinyl)-4-(tetrahydro-2-furanylcarbonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.940935
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.050804034
• LogD (pH = 7.4): -0.05062391
• Log P: -0.050621614
• Molar Refractivity: 80.0042 cm^3
• Polarizability: 30.326982 Å^3
• Polar Surface Area: 58.56 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: 0.39
• LOG S: -1.65
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2