1-(furan-3-carbonyl)-4-(5-methylpyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 517354
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(N2CCN(C(=O)c3cocc3)CCC2)ncc(cn1)C
• Canonical SMILES: Cc1cnc(nc1)N1CCCN(CC1)C(=O)c1cocc1
• InChI: InChI=1S/C15H18N4O2/c1-12-9-16-15(17-10-12)19-5-2-4-18(6-7-19)14(20)13-3-8-21-11-13/h3,8-11H,2,4-7H2,1H3
• InChIKey: KYEXBKWBWZFKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-4-(5-methylpyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(furan-3-carbonyl)-4-(5-methylpyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-(3-furoyl)-4-(5-methylpyrimidin-2-yl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Log P: 1.4783803
• Molar Refractivity: 80.5087 cm^3
• Polarizability: 29.253107 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4769105
• LogD (pH = 7.4): 1.4783618

供应商提供(Chembridge)

• Log P: 1.72
• LOG S: -2.76
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0