5-amino-3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase ID: 569077
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(c2c(nc(c1C#N)N)C1CCN2CC1)c1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1c1c(C#N)c(N)nc2c1N1CCC2CC1
• InChI: InChI=1S/C20H20N4O3/c1-25-14-9-16-15(26-6-7-27-16)8-12(14)17-13(10-21)20(22)23-18-11-2-4-24(5-3-11)19(17)18/h8-9,11H,2-7H2,1H3,(H2,22,23)
• InChIKey: KFWXVPFFZYUYTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• Synonyms: 6-amino-8-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9101574
• LogD (pH = 7.4): 1.9156872
• Log P: 1.9157581
• Molar Refractivity: 101.9517 cm^3
• Polarizability: 38.98974 Å^3
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -4.17
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 2