2,6-diamino-4-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 651131
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)c1cc(c(cc1)O)CC=C)C#N
• Canonical SMILES: C=CCc1cc(ccc1O)c1c(C#N)c(N)nc2c1CC(N)CC2
• InChI: InChI=1S/C19H20N4O/c1-2-3-11-8-12(4-7-17(11)24)18-14-9-13(21)5-6-16(14)23-19(22)15(18)10-20/h2,4,7-8,13,24H,1,3,5-6,9,21H2,(H2,22,23)
• InChIKey: VBJYZJNVJKKSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-4-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2,6-diamino-4-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 4-(3-allyl-4-hydroxyphenyl)-2,6-diamino-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.139498
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.26286298
• LogD (pH = 7.4): 0.9662011
• Log P: 1.6715091
• Molar Refractivity: 96.4264 cm^3
• Polarizability: 37.270027 Å^3
• Polar Surface Area: 108.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.95
• LOG S: -2.73
• Polar Surface Area: 108.95 Å^2
• Rotatable Bonds: 3