3-ethyl-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: 215107
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CC)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)CC)[nH]c1c2cccc1
• InChI: InChI=1S/C19H22N4O3/c1-3-22-10-9-12-11-7-5-6-8-13(11)20-15(12)16(22)14-17(24)21-19(26)23(4-2)18(14)25/h5-8,16,20,24H,3-4,9-10H2,1-2H3,(H,21,26)
• InChIKey: OHHPTXDFJFVILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271017
• PubChem CID: 16405745

CALCULATED PROPERTIES

• Acid pKa: 7.3256536
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0073146
• LogD (pH = 7.4): 1.3207335
• Log P: 1.4690318
• Molar Refractivity: 108.0567 cm^3
• Polarizability: 38.56714 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