2-amino-6-hydroxy-4-propyl-5H-indeno[1,2-b]pyridine-3-carbonitrile

• ChemBase ID: 862496
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: c12c(c(c(c(n1)N)C#N)CCC)Cc1c2cccc1O
• Canonical SMILES: CCCc1c(C#N)c(N)nc2c1Cc1c2cccc1O
• InChI: InChI=1S/C16H15N3O/c1-2-4-9-12-7-11-10(5-3-6-14(11)20)15(12)19-16(18)13(9)8-17/h3,5-6,20H,2,4,7H2,1H3,(H2,18,19)
• InChIKey: NOCYKQPKPFBLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-hydroxy-4-propyl-5H-indeno[1,2-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-hydroxy-4-propyl-5H-indeno[1,2-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-hydroxy-4-propyl-5H-indeno[1,2-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.87627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6246023
• LogD (pH = 7.4): 3.6135988
• Log P: 3.6278183
• Molar Refractivity: 79.3041 cm^3
• Polarizability: 30.45137 Å^3
• Polar Surface Area: 82.93 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2
• Log P: 4.16
• LOG S: -5.48
• Polar Surface Area: 82.93 Å^2