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

• ChemBase ID: 215787
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCCCCCC)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCCCCCCn1c(=O)[nH]c(c(c1=O)C1N(CC)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C24H32N4O3/c1-3-5-6-7-10-14-28-23(30)19(22(29)26-24(28)31)21-20-17(13-15-27(21)4-2)16-11-8-9-12-18(16)25-20/h8-9,11-12,21,25,29H,3-7,10,13-15H2,1-2H3,(H,26,31)
• InChIKey: LKDINEARPUGDJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271697
• PubChem CID: 16406339

CALCULATED PROPERTIES

• Acid pKa: 7.3209
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.311454
• LogD (pH = 7.4): 3.6342666
• Log P: 3.782868
• Molar Refractivity: 130.9847 cm^3
• Polarizability: 47.77728 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds