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

• ChemBase ID: 215141
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C(c1ccccc1)C)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)C(c1ccccc1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H26N4O3/c1-3-28-14-13-18-17-11-7-8-12-19(17)26-21(18)22(28)20-23(30)27-25(32)29(24(20)31)15(2)16-9-5-4-6-10-16/h4-12,15,22,26,30H,3,13-14H2,1-2H3,(H,27,32)
• InChIKey: OAWQTLWJWDGFMD-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-(1-phenylethyl)-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-(1-phenylethyl)-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164271051
• PubChem CID: 16405774

CALCULATED PROPERTIES

• Acid pKa: 7.2936516
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8255062
• LogD (pH = 7.4): 3.114697
• Log P: 3.2709866
• Molar Refractivity: 132.3395 cm^3
• Polarizability: 48.164356 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