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

• ChemBase ID: 450752
• Molecular Formular: C21H17N5O
• Molecular Mass: 355.39258
• Monoisotopic Mass: 355.14331019
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)oc(cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)c1ccccc1C#N)CC(CC2)N
• InChI: InChI=1S/C21H17N5O/c22-10-12-3-1-2-4-14(12)18-7-8-19(27-18)20-15-9-13(24)5-6-17(15)26-21(25)16(20)11-23/h1-4,7-8,13H,5-6,9,24H2,(H2,25,26)
• InChIKey: JOSNBVMQMRHZRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.97295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.67620504
• LogD (pH = 7.4): -0.085556045
• Log P: 2.3405657
• Molar Refractivity: 103.2844 cm^3
• Polarizability: 41.06121 Å^3
• Polar Surface Area: 125.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.47
• LOG S: -4.01
• Polar Surface Area: 125.65 Å^2
• Rotatable Bonds: 2