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

• ChemBase ID: 215047
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCC)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCCn1c(=O)[nH]c(c(c1=O)C1N(CC)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C20H24N4O3/c1-3-10-24-19(26)15(18(25)22-20(24)27)17-16-13(9-11-23(17)4-2)12-7-5-6-8-14(12)21-16/h5-8,17,21,25H,3-4,9-11H2,1-2H3,(H,22,27)
• InChIKey: LASZFLTWLZDASN-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-propyl-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-propyl-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164270957
• PubChem CID: 16405694

CALCULATED PROPERTIES

• Acid pKa: 7.3407354
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5329522
• LogD (pH = 7.4): 1.8651315
• Log P: 2.0091758
• Molar Refractivity: 112.5807 cm^3
• Polarizability: 40.408348 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds