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

• ChemBase ID: 539361
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c1(c2c(nc([nH]2)CC)C)c2c(nc(c1C#N)N)C1CCN2CC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1[nH]c(nc1C)CC)N1CCC2CC1
• InChI: InChI=1S/C17H20N6/c1-3-12-20-9(2)14(21-12)13-11(8-18)17(19)22-15-10-4-6-23(7-5-10)16(13)15/h10H,3-7H2,1-2H3,(H2,19,22)(H,20,21)
• InChIKey: AIEXIMZPYHZNJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.439805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40386128
• LogD (pH = 7.4): 1.2702959
• Log P: 1.3167988
• Molar Refractivity: 91.0225 cm^3
• Polarizability: 34.339245 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -4.04
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 2