2,6-diamino-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 716601
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c(c(nc2c1CC(N)CC2)N)C#N)c1c(OCC(=C)C)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)c1c(C#N)c(N)nc2c1CC(N)CC2
• InChI: InChI=1S/C21H24N4O2/c1-12(2)11-27-20-14(5-4-6-18(20)26-3)19-15-9-13(23)7-8-17(15)25-21(24)16(19)10-22/h4-6,13H,1,7-9,11,23H2,2-3H3,(H2,24,25)
• InChIKey: OFQODUKGMDDXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2,6-diamino-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2,6-diamino-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5017113
• LogD (pH = 7.4): 0.06889
• Log P: 2.516265
• Molar Refractivity: 106.5293 cm^3
• Polarizability: 41.69692 Å^3
• Polar Surface Area: 107.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.4
• LOG S: -4.02
• Polar Surface Area: 107.18 Å^2
• Rotatable Bonds: 5