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

• ChemBase ID: 201766
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)Cc1ccccc1
• Canonical SMILES: Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C22H20N4O3/c27-20-17(21(28)26(22(29)25-20)12-13-6-2-1-3-7-13)19-18-15(10-11-23-19)14-8-4-5-9-16(14)24-18/h1-9,19,23-24,27H,10-12H2,(H,25,29)
• InChIKey: XWSOWJPAZNPGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257676
• PubChem CID: 4516193

CALCULATED PROPERTIES

• Acid pKa: 6.3351326
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.8016181
• LogD (pH = 7.4): 1.530855
• Log P: 1.5543951
• Molar Refractivity: 117.8774 cm^3
• Polarizability: 42.635395 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds