2-amino-7-ethyl-7-methyl-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 196946
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c(c(C#N)cc2c1CC(OC2)(CC)C)N
• Canonical SMILES: CCC1(C)OCc2c(C1)nc(c(c2)C#N)N
• InChI: InChI=1S/C12H15N3O/c1-3-12(2)5-10-9(7-16-12)4-8(6-13)11(14)15-10/h4H,3,5,7H2,1-2H3,(H2,14,15)
• InChIKey: ZAFHSXSQQWYVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-ethyl-7-methyl-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-7-ethyl-7-methyl-5H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

Database IDs

• PubChem SID: 164252856
• PubChem CID: 2965304

CALCULATED PROPERTIES

• Acid pKa: 19.668177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5411497
• LogD (pH = 7.4): 1.5423486
• Log P: 1.5423639
• Molar Refractivity: 62.5165 cm^3
• Polarizability: 23.333942 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds