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

• ChemBase ID: 214767
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C(C)C)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C20H24N4O3/c1-4-23-10-9-13-12-7-5-6-8-14(12)21-16(13)17(23)15-18(25)22-20(27)24(11(2)3)19(15)26/h5-8,11,17,21,25H,4,9-10H2,1-3H3,(H,22,27)
• InChIKey: GNLQNDLTPGVJGS-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-3-(propan-2-yl)-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-3-isopropyl-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164270677
• PubChem CID: 16405445

CALCULATED PROPERTIES

• Acid pKa: 7.320147
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4700198
• LogD (pH = 7.4): 1.7657834
• Log P: 1.9163591
• Molar Refractivity: 112.4755 cm^3
• Polarizability: 40.408348 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds