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

• ChemBase ID: 744033
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c12c(nc(c(c1c1cnc(cc1)OCC)C#N)N)C1CCN2CC1
• Canonical SMILES: CCOc1ccc(cn1)c1c(C#N)c(N)nc2c1N1CCC2CC1
• InChI: InChI=1S/C18H19N5O/c1-2-24-14-4-3-12(10-21-14)15-13(9-19)18(20)22-16-11-5-7-23(8-6-11)17(15)16/h3-4,10-11H,2,5-8H2,1H3,(H2,20,22)
• InChIKey: WWADAUGEFOVQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1277099
• LogD (pH = 7.4): 2.1361105
• Log P: 2.1362188
• Molar Refractivity: 93.8995 cm^3
• Polarizability: 35.6274 Å^3
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -4.47
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 3