4-amino-2-(2-methylpropyl)-5H-chromeno[3,4-c]pyridin-5-one

• ChemBase ID: 194480
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: c12c(=O)oc3c(c1cc(nc2N)CC(C)C)cccc3
• Canonical SMILES: CC(Cc1nc(N)c2c(c1)c1ccccc1oc2=O)C
• InChI: InChI=1S/C16H16N2O2/c1-9(2)7-10-8-12-11-5-3-4-6-13(11)20-16(19)14(12)15(17)18-10/h3-6,8-9H,7H2,1-2H3,(H2,17,18)
• InChIKey: MTQMEMJHYXUGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(2-methylpropyl)-5H-chromeno[3,4-c]pyridin-5-one
• IUPAC Traditional name: 4-amino-2-(2-methylpropyl)chromeno[3,4-c]pyridin-5-one

Database IDs

• PubChem SID: 164250390
• PubChem CID: 711435

CALCULATED PROPERTIES

• Acid pKa: 18.656488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2723558
• LogD (pH = 7.4): 3.6778867
• Log P: 3.6866803
• Molar Refractivity: 78.1641 cm^3
• Polarizability: 30.654144 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds