2-amino-6-tert-butyl-4-[5-(hydroxymethyl)furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 642629
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(c2c(c(nc3c2CC(C(C)(C)C)CC3)N)C#N)oc(cc1)CO
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CC(CC2)C(C)(C)C
• InChI: InChI=1S/C19H23N3O2/c1-19(2,3)11-4-6-15-13(8-11)17(14(9-20)18(21)22-15)16-7-5-12(10-23)24-16/h5,7,11,23H,4,6,8,10H2,1-3H3,(H2,21,22)
• InChIKey: DAFMERSUQISHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-tert-butyl-4-[5-(hydroxymethyl)furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-tert-butyl-4-[5-(hydroxymethyl)furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-amino-6-tert-butyl-4-[5-(hydroxymethyl)-2-furyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.880344
• LogD (pH = 7.4): 2.8821256
• Log P: 2.8821487
• Molar Refractivity: 94.0888 cm^3
• Polarizability: 36.530865 Å^3
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.36
• LOG S: -5.56
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 3