2-amino-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 849365
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: c1(c(c(nc(c1)c1ncccc1)N)C#N)c1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc2OCCCOc2cc1OC)c1ccccn1
• InChI: InChI=1S/C21H18N4O3/c1-26-18-11-20-19(27-7-4-8-28-20)10-14(18)13-9-17(16-5-2-3-6-24-16)25-21(23)15(13)12-22/h2-3,5-6,9-11H,4,7-8H2,1H3,(H2,23,25)
• InChIKey: QCQWGTHWJULILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-(pyridin-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-(pyridin-2-yl)pyridine-3-carbonitrile
• Synonyms: 6-amino-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2'-bipyridine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.961828
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6399868
• LogD (pH = 7.4): 2.641087
• Log P: 2.6411011
• Molar Refractivity: 104.2941 cm^3
• Polarizability: 42.091797 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.68
• LOG S: -4.48
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 3