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

• ChemBase ID: 720877
• Molecular Formular: C18H16N6S
• Molecular Mass: 348.42484
• Monoisotopic Mass: 348.11571554
• SMILES: c1(c2n(c3nccs3)ccc2)c2c(nc(c1C#N)N)C1CCN2CC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccn1c1nccs1)N1CCC2CC1
• InChI: InChI=1S/C18H16N6S/c19-10-12-14(13-2-1-6-24(13)18-21-5-9-25-18)16-15(22-17(12)20)11-3-7-23(16)8-4-11/h1-2,5-6,9,11H,3-4,7-8H2,(H2,20,22)
• InChIKey: OHVOJZFREQRQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7724633
• LogD (pH = 7.4): 2.7847013
• Log P: 2.7848594
• Molar Refractivity: 108.8427 cm^3
• Polarizability: 37.242153 Å^3
• Polar Surface Area: 83.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.65
• LOG S: -5.12
• Polar Surface Area: 83.76 Å^2
• Rotatable Bonds: 2