2,6-diamino-4-[2-(furan-2-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 863014
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: c1(c(c(nc2c1CC(N)CC2)N)C#N)c1c(c2occc2)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1c1ccco1)CC(CC2)N
• InChI: InChI=1S/C20H18N4O/c21-11-16-19(15-10-12(22)7-8-17(15)24-20(16)23)14-5-2-1-4-13(14)18-6-3-9-25-18/h1-6,9,12H,7-8,10,22H2,(H2,23,24)
• InChIKey: NHMIJUXSJXZFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45384976
• LogD (pH = 7.4): 0.112972654
• Log P: 2.5644684
• Molar Refractivity: 97.6853 cm^3
• Polarizability: 39.247257 Å^3
• Polar Surface Area: 101.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.31
• LOG S: -3.69
• Polar Surface Area: 101.86 Å^2
• Rotatable Bonds: 2