2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-8-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile

• ChemBase ID: 566752
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c12c(c(c(c(n1)N)C#N)c1cc(c(cc1)O)CN(C)C)Cc1c2cc(cc1)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)CN(C)C)O)Cc1c2cc(cc1)O
• InChI: InChI=1S/C22H20N4O2/c1-26(2)11-14-7-13(4-6-19(14)28)20-17-8-12-3-5-15(27)9-16(12)21(17)25-22(24)18(20)10-23/h3-7,9,27-28H,8,11H2,1-2H3,(H2,24,25)
• InChIKey: WNYOSMDHPJCGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-8-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-8-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-8-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1367874
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6583255
• LogD (pH = 7.4): 2.007907
• Log P: 2.1228738
• Molar Refractivity: 110.7207 cm^3
• Polarizability: 43.640602 Å^3
• Polar Surface Area: 106.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.02
• LOG S: -4.28
• Polar Surface Area: 106.4 Å^2
• Rotatable Bonds: 3