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

• ChemBase ID: 212786
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)Cc1ccccc1)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)Cc1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H22N4O3/c1-26-12-11-16-15-9-5-6-10-17(15)24-19(16)20(26)18-21(28)25-23(30)27(22(18)29)13-14-7-3-2-4-8-14/h2-10,20,24,28H,11-13H2,1H3,(H,25,30)
• InChIKey: NGKSGHOITBEMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268696
• PubChem CID: 4965883

CALCULATED PROPERTIES

• Acid pKa: 7.210442
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1891077
• LogD (pH = 7.4): 2.3322203
• Log P: 2.5138905
• Molar Refractivity: 123.1721 cm^3
• Polarizability: 44.478214 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