5-{2-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 214842
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(c([nH]c(=O)[nH]c1=O)O)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)[nH]c1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C17H18N4O3/c1-2-21-8-7-10-9-5-3-4-6-11(9)18-13(10)14(21)12-15(22)19-17(24)20-16(12)23/h3-6,14,18H,2,7-8H2,1H3,(H3,19,20,22,23,24)
• InChIKey: ASSLZDAZEBYNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-ethyl-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1,3-dihydropyrimidine-2,4-dione

Database IDs

• PubChem SID: 164270752
• PubChem CID: 16405513

CALCULATED PROPERTIES

• Acid pKa: 7.312634
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.4153133
• LogD (pH = 7.4): 0.70746493
• Log P: 0.86016655
• Molar Refractivity: 98.4114 cm^3
• Polarizability: 34.88635 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds